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/aptamer-62723400/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/aptamer-62723400/inputs/seq.fa: 1 curr_seq: _UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU 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 33 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: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 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/aptamer-62723400/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/aptamer-62723400/inputs/seq.fa: 1 curr_seq: _UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU 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 33 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: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 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/aptamer-62723400/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/aptamer-62723400/inputs/seq.fa: 1 curr_seq: _UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU 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 33 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: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 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/aptamer-62723400/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/aptamer-62723400/inputs/seq.fa: 1 curr_seq: _UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU 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 33 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: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 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/aptamer-62723400/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/aptamer-62723400/inputs/seq.fa: 1 curr_seq: _UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU 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 33 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: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 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/aptamer-62723400/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/aptamer-62723400/inputs/seq.fa: 1 curr_seq: _UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU 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 33 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: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 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/aptamer-62723400/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/aptamer-62723400/inputs/seq.fa: 1 curr_seq: _UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU 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 33 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: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 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/aptamer-62723400/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/aptamer-62723400/inputs/seq.fa: 1 curr_seq: _UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU 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 33 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: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 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/aptamer-62723400/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/aptamer-62723400/inputs/seq.fa: 1 curr_seq: _UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU 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 33 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: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 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/aptamer-62723400/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/aptamer-62723400/inputs/seq.fa: 1 curr_seq: _UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU 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 33 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: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 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: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 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: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 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: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 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: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -202.383846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.383846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.383846 (E_RNA) where: Base-Base interactions energy: -94.228 where: short stacking energy: -94.228 Base-Backbone interact. energy: -0.001 local terms energy: -108.154188 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -19.878 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -27.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -170.894196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.894196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.894196 (E_RNA) where: Base-Base interactions energy: -75.806 where: short stacking energy: -64.368 Base-Backbone interact. energy: -0.598 local terms energy: -94.490065 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -23.863 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -12.385 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: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -171.547505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.547505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.547505 (E_RNA) where: Base-Base interactions energy: -76.986 where: short stacking energy: -74.177 Base-Backbone interact. energy: -0.268 local terms energy: -94.293935 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -23.060 flat angles P-C4'-P energy: -14.889 tors. eta vs tors. theta energy: -21.509 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: 2 Temperature: 1.050000 Total energy: -165.440922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.440922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.440922 (E_RNA) where: Base-Base interactions energy: -77.833 where: short stacking energy: -49.859 Base-Backbone interact. energy: -0.109 local terms energy: -87.499204 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -21.567 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -9.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -153.183537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.183537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.183537 (E_RNA) where: Base-Base interactions energy: -72.247 where: short stacking energy: -65.462 Base-Backbone interact. energy: -0.241 local terms energy: -80.695003 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -18.502 flat angles P-C4'-P energy: -7.170 tors. eta vs tors. theta energy: -8.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -142.496250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.496250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.496250 (E_RNA) where: Base-Base interactions energy: -52.829 where: short stacking energy: -49.471 Base-Backbone interact. energy: -0.538 local terms energy: -89.129212 where: bonds (distance) C4'-P energy: -14.207 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -24.021 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -12.207 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: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -132.107625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.107625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.107625 (E_RNA) where: Base-Base interactions energy: -42.325 where: short stacking energy: -41.489 Base-Backbone interact. energy: -0.663 local terms energy: -89.119827 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -19.272 flat angles C4'-P-C4' energy: -24.027 flat angles P-C4'-P energy: -13.935 tors. eta vs tors. theta energy: -10.828 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: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -124.690458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.690458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.690458 (E_RNA) where: Base-Base interactions energy: -2.814 where: short stacking energy: -2.814 Base-Backbone interact. energy: -0.000 local terms energy: -121.876705 where: bonds (distance) C4'-P energy: -31.946 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -27.641 tors. eta vs tors. theta energy: -8.233 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: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -124.727700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.727700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.727700 (E_RNA) where: Base-Base interactions energy: -2.814 where: short stacking energy: -2.814 Base-Backbone interact. energy: -0.000 local terms energy: -121.913947 where: bonds (distance) C4'-P energy: -31.946 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -8.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -124.727700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.727700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.727700 (E_RNA) where: Base-Base interactions energy: -2.814 where: short stacking energy: -2.814 Base-Backbone interact. energy: -0.000 local terms energy: -121.913947 where: bonds (distance) C4'-P energy: -31.946 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -8.233 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: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -217.716342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.716342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.716342 (E_RNA) where: Base-Base interactions energy: -111.542 where: short stacking energy: -83.190 Base-Backbone interact. energy: -1.311 local terms energy: -104.863100 where: bonds (distance) C4'-P energy: -19.641 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -25.520 flat angles P-C4'-P energy: -13.993 tors. eta vs tors. theta energy: -19.524 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: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -190.434635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.434635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.434635 (E_RNA) where: Base-Base interactions energy: -92.449 where: short stacking energy: -76.294 Base-Backbone interact. energy: 0.886 local terms energy: -98.872123 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -17.447 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -15.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -204.057868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.057868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.057868 (E_RNA) where: Base-Base interactions energy: -118.628 where: short stacking energy: -61.823 Base-Backbone interact. energy: -0.943 local terms energy: -84.487104 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -16.894 flat angles P-C4'-P energy: -9.583 tors. eta vs tors. theta energy: -9.998 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: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -161.388738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.388738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.388738 (E_RNA) where: Base-Base interactions energy: -68.515 where: short stacking energy: -67.349 Base-Backbone interact. energy: -0.711 local terms energy: -92.162770 where: bonds (distance) C4'-P energy: -17.741 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -24.976 flat angles P-C4'-P energy: -15.286 tors. eta vs tors. theta energy: -11.208 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: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -251.296501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.296501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.296501 (E_RNA) where: Base-Base interactions energy: -156.485 where: short stacking energy: -68.495 Base-Backbone interact. energy: -0.302 local terms energy: -94.509039 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -23.189 flat angles P-C4'-P energy: -9.145 tors. eta vs tors. theta energy: -20.047 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: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -198.277799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.277799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.277799 (E_RNA) where: Base-Base interactions energy: -119.097 where: short stacking energy: -51.087 Base-Backbone interact. energy: -0.360 local terms energy: -78.821502 where: bonds (distance) C4'-P energy: -14.702 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -21.703 flat angles P-C4'-P energy: -12.387 tors. eta vs tors. theta energy: -5.337 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: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -124.373770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.373770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.373770 (E_RNA) where: Base-Base interactions energy: -45.336 where: short stacking energy: -43.116 Base-Backbone interact. energy: -0.507 local terms energy: -78.531164 where: bonds (distance) C4'-P energy: -16.670 bonds (distance) P-C4' energy: -14.019 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -8.716 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: 3 Temperature: 1.250000 Total energy: -131.205434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.205434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.205434 (E_RNA) where: Base-Base interactions energy: -43.861 where: short stacking energy: -43.861 Base-Backbone interact. energy: 0.793 local terms energy: -88.137609 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -18.480 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -8.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -104.840163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.840163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.840163 (E_RNA) where: Base-Base interactions energy: -44.259 where: short stacking energy: -34.117 Base-Backbone interact. energy: -0.259 local terms energy: -60.321247 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -20.376 flat angles P-C4'-P energy: -6.979 tors. eta vs tors. theta energy: 8.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -97.004677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.004677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.004677 (E_RNA) where: Base-Base interactions energy: -34.939 where: short stacking energy: -28.634 Base-Backbone interact. energy: -1.393 local terms energy: -60.672292 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -19.157 flat angles C4'-P-C4' energy: -18.481 flat angles P-C4'-P energy: -8.619 tors. eta vs tors. theta energy: 4.965 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: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -245.433040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.433040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.433040 (E_RNA) where: Base-Base interactions energy: -131.144 where: short stacking energy: -62.202 Base-Backbone interact. energy: -1.141 local terms energy: -113.147745 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -23.029 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -22.275 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: 2, replica: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -181.800422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.800422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.800422 (E_RNA) where: Base-Base interactions energy: -90.877 where: short stacking energy: -47.167 Base-Backbone interact. energy: -0.088 local terms energy: -90.835210 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -8.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -252.005401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.005401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.005401 (E_RNA) where: Base-Base interactions energy: -150.440 where: short stacking energy: -67.568 Base-Backbone interact. energy: -0.664 local terms energy: -100.901722 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -19.497 flat angles C4'-P-C4' energy: -21.146 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -17.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -167.108424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.108424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.108424 (E_RNA) where: Base-Base interactions energy: -76.706 where: short stacking energy: -38.662 Base-Backbone interact. energy: -0.300 local terms energy: -90.102645 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -18.988 flat angles P-C4'-P energy: -14.570 tors. eta vs tors. theta energy: -8.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -278.043807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.043807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.043807 (E_RNA) where: Base-Base interactions energy: -176.401 where: short stacking energy: -77.318 Base-Backbone interact. energy: -0.372 local terms energy: -101.271381 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -25.432 flat angles P-C4'-P energy: -8.982 tors. eta vs tors. theta energy: -22.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -224.645073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.645073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.645073 (E_RNA) where: Base-Base interactions energy: -143.711 where: short stacking energy: -68.070 Base-Backbone interact. energy: -0.030 local terms energy: -80.904121 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -20.417 flat angles P-C4'-P energy: -6.712 tors. eta vs tors. theta energy: -13.430 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: 7, replica: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -130.200819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.200819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.200819 (E_RNA) where: Base-Base interactions energy: -53.783 where: short stacking energy: -49.434 Base-Backbone interact. energy: -0.047 local terms energy: -76.371056 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -16.375 flat angles C4'-P-C4' energy: -17.333 flat angles P-C4'-P energy: -12.073 tors. eta vs tors. theta energy: -9.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -121.369667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.369667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.369667 (E_RNA) where: Base-Base interactions energy: -52.018 where: short stacking energy: -42.732 Base-Backbone interact. energy: -0.262 local terms energy: -69.089794 where: bonds (distance) C4'-P energy: -15.097 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -12.651 flat angles P-C4'-P energy: -8.099 tors. eta vs tors. theta energy: -10.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -134.420920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.420920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.420920 (E_RNA) where: Base-Base interactions energy: -70.054 where: short stacking energy: -30.582 Base-Backbone interact. energy: 0.112 local terms energy: -64.479069 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -15.849 flat angles C4'-P-C4' energy: -12.387 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -0.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -109.801962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.801962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.801962 (E_RNA) where: Base-Base interactions energy: -50.542 where: short stacking energy: -44.482 Base-Backbone interact. energy: -0.466 local terms energy: -58.793937 where: bonds (distance) C4'-P energy: -12.955 bonds (distance) P-C4' energy: -17.745 flat angles C4'-P-C4' energy: -15.454 flat angles P-C4'-P energy: -13.464 tors. eta vs tors. theta energy: 0.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -261.067581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.067581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.067581 (E_RNA) where: Base-Base interactions energy: -150.569 where: short stacking energy: -95.245 Base-Backbone interact. energy: -0.006 local terms energy: -110.492912 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -25.312 flat angles P-C4'-P energy: -6.774 tors. eta vs tors. theta energy: -29.768 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: 5 Temperature: 0.950000 Total energy: -230.646610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.646610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.646610 (E_RNA) where: Base-Base interactions energy: -131.198 where: short stacking energy: -79.511 Base-Backbone interact. energy: -0.167 local terms energy: -99.281364 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -19.058 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -19.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -225.001397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.001397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.001397 (E_RNA) where: Base-Base interactions energy: -129.502 where: short stacking energy: -80.707 Base-Backbone interact. energy: -0.272 local terms energy: -95.227450 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -22.909 flat angles P-C4'-P energy: -11.625 tors. eta vs tors. theta energy: -17.241 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: 5 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -340.398106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.398106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.398106 (E_RNA) where: Base-Base interactions energy: -233.550 where: short stacking energy: -88.076 Base-Backbone interact. energy: -0.885 local terms energy: -105.962781 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -18.399 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: -29.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -161.427895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.427895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.427895 (E_RNA) where: Base-Base interactions energy: -82.318 where: short stacking energy: -56.842 Base-Backbone interact. energy: -0.182 local terms energy: -78.927725 where: bonds (distance) C4'-P energy: -18.417 bonds (distance) P-C4' energy: -17.948 flat angles C4'-P-C4' energy: -21.993 flat angles P-C4'-P energy: -8.284 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: 6, replica: 7 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -258.847561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.847561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.847561 (E_RNA) where: Base-Base interactions energy: -164.068 where: short stacking energy: -74.591 Base-Backbone interact. energy: 0.339 local terms energy: -95.118455 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -16.582 flat angles P-C4'-P energy: -14.299 tors. eta vs tors. theta energy: -14.092 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: 7, replica: 6 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -138.188173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.188173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.188173 (E_RNA) where: Base-Base interactions energy: -52.516 where: short stacking energy: -47.235 Base-Backbone interact. energy: -0.254 local terms energy: -85.418614 where: bonds (distance) C4'-P energy: -15.902 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -23.942 flat angles P-C4'-P energy: -12.243 tors. eta vs tors. theta energy: -7.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -125.117899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.117899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.117899 (E_RNA) where: Base-Base interactions energy: -55.145 where: short stacking energy: -34.799 Base-Backbone interact. energy: -0.130 local terms energy: -69.842321 where: bonds (distance) C4'-P energy: -12.554 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -14.848 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -1.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -109.485272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.485272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.485272 (E_RNA) where: Base-Base interactions energy: -44.649 where: short stacking energy: -41.906 Base-Backbone interact. energy: -0.246 local terms energy: -64.590249 where: bonds (distance) C4'-P energy: -16.059 bonds (distance) P-C4' energy: -18.182 flat angles C4'-P-C4' energy: -15.522 flat angles P-C4'-P energy: -15.229 tors. eta vs tors. theta energy: 0.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -113.193744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.193744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.193744 (E_RNA) where: Base-Base interactions energy: -45.720 where: short stacking energy: -23.961 Base-Backbone interact. energy: -0.279 local terms energy: -67.194936 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -18.141 flat angles C4'-P-C4' energy: -19.722 flat angles P-C4'-P energy: -7.469 tors. eta vs tors. theta energy: -0.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -262.645116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.645116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.645116 (E_RNA) where: Base-Base interactions energy: -151.698 where: short stacking energy: -91.497 Base-Backbone interact. energy: -0.628 local terms energy: -110.318919 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -21.521 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -26.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -247.219426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.219426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.219426 (E_RNA) where: Base-Base interactions energy: -140.621 where: short stacking energy: -88.219 Base-Backbone interact. energy: -0.224 local terms energy: -106.374935 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -21.903 flat angles P-C4'-P energy: -10.906 tors. eta vs tors. theta energy: -23.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -350.903384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.903384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.903384 (E_RNA) where: Base-Base interactions energy: -232.341 where: short stacking energy: -97.133 Base-Backbone interact. energy: -0.126 local terms energy: -118.436309 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -21.037 flat angles P-C4'-P energy: -16.274 tors. eta vs tors. theta energy: -34.784 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: 3 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -208.455886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.455886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.455886 (E_RNA) where: Base-Base interactions energy: -123.994 where: short stacking energy: -56.078 Base-Backbone interact. energy: -0.913 local terms energy: -83.548977 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -18.485 flat angles P-C4'-P energy: -13.305 tors. eta vs tors. theta energy: -9.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -288.533187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.533187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.533187 (E_RNA) where: Base-Base interactions energy: -189.170 where: short stacking energy: -74.243 Base-Backbone interact. energy: -0.649 local terms energy: -98.713940 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -18.970 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -17.043 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: 4 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -164.749374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.749374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.749374 (E_RNA) where: Base-Base interactions energy: -78.442 where: short stacking energy: -44.747 Base-Backbone interact. energy: -0.253 local terms energy: -86.054786 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -11.518 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: -14.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -138.581504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.581504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.581504 (E_RNA) where: Base-Base interactions energy: -60.743 where: short stacking energy: -44.241 Base-Backbone interact. energy: -0.325 local terms energy: -77.514142 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -16.933 flat angles P-C4'-P energy: -12.638 tors. eta vs tors. theta energy: -5.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -134.033338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.033338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.033338 (E_RNA) where: Base-Base interactions energy: -53.245 where: short stacking energy: -53.008 Base-Backbone interact. energy: -0.221 local terms energy: -80.567460 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -17.598 flat angles C4'-P-C4' energy: -15.935 flat angles P-C4'-P energy: -10.645 tors. eta vs tors. theta energy: -14.984 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: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -115.079231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.079231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.079231 (E_RNA) where: Base-Base interactions energy: -53.418 where: short stacking energy: -35.221 Base-Backbone interact. energy: 0.752 local terms energy: -62.413786 where: bonds (distance) C4'-P energy: -16.987 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -13.668 flat angles P-C4'-P energy: -8.070 tors. eta vs tors. theta energy: 0.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -111.237764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.237764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.237764 (E_RNA) where: Base-Base interactions energy: -41.428 where: short stacking energy: -17.043 Base-Backbone interact. energy: -0.316 local terms energy: -69.494253 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -14.820 flat angles P-C4'-P energy: -14.887 tors. eta vs tors. theta energy: 2.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -257.763614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.763614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.763614 (E_RNA) where: Base-Base interactions energy: -150.448 where: short stacking energy: -82.850 Base-Backbone interact. energy: -0.144 local terms energy: -107.172088 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -20.230 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: -25.623 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: 5 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -339.059741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.059741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.059741 (E_RNA) where: Base-Base interactions energy: -219.473 where: short stacking energy: -90.542 Base-Backbone interact. energy: -0.006 local terms energy: -119.580983 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -24.433 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -34.542 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: 7 Temperature: 1.000000 Total energy: -211.926031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.926031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.926031 (E_RNA) where: Base-Base interactions energy: -109.940 where: short stacking energy: -73.850 Base-Backbone interact. energy: -0.090 local terms energy: -101.895397 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -20.833 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -20.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -350.063618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.063618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.063618 (E_RNA) where: Base-Base interactions energy: -237.382 where: short stacking energy: -111.811 Base-Backbone interact. energy: -0.013 local terms energy: -112.668498 where: bonds (distance) C4'-P energy: -15.274 bonds (distance) P-C4' energy: -19.870 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -33.122 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: 3 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -195.484183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.484183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.484183 (E_RNA) where: Base-Base interactions energy: -103.036 where: short stacking energy: -59.525 Base-Backbone interact. energy: -0.424 local terms energy: -92.023676 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -21.253 flat angles P-C4'-P energy: -8.110 tors. eta vs tors. theta energy: -12.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -135.995707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.995707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.995707 (E_RNA) where: Base-Base interactions energy: -58.685 where: short stacking energy: -38.520 Base-Backbone interact. energy: -0.174 local terms energy: -77.137253 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -17.998 flat angles P-C4'-P energy: -8.116 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: 7, replica: 4 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -151.310258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.310258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.310258 (E_RNA) where: Base-Base interactions energy: -72.535 where: short stacking energy: -43.601 Base-Backbone interact. energy: -0.624 local terms energy: -78.151821 where: bonds (distance) C4'-P energy: -16.746 bonds (distance) P-C4' energy: -20.076 flat angles C4'-P-C4' energy: -20.682 flat angles P-C4'-P energy: -13.662 tors. eta vs tors. theta energy: -6.985 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: 7 Temperature: 1.250000 Total energy: -124.030668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.030668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.030668 (E_RNA) where: Base-Base interactions energy: -57.990 where: short stacking energy: -37.582 Base-Backbone interact. energy: -0.238 local terms energy: -65.802477 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -16.607 flat angles P-C4'-P energy: -3.868 tors. eta vs tors. theta energy: -2.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -116.748781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.748781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.748781 (E_RNA) where: Base-Base interactions energy: -34.621 where: short stacking energy: -34.621 Base-Backbone interact. energy: -0.130 local terms energy: -81.998687 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -12.173 flat angles P-C4'-P energy: -12.227 tors. eta vs tors. theta energy: -10.068 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: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -110.422752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.422752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.422752 (E_RNA) where: Base-Base interactions energy: -39.426 where: short stacking energy: -34.557 Base-Backbone interact. energy: -0.234 local terms energy: -70.762293 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -18.173 flat angles C4'-P-C4' energy: -21.148 flat angles P-C4'-P energy: -11.124 tors. eta vs tors. theta energy: -0.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -334.746939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.746939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.746939 (E_RNA) where: Base-Base interactions energy: -219.783 where: short stacking energy: -87.811 Base-Backbone interact. energy: 0.338 local terms energy: -115.302044 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -21.690 flat angles P-C4'-P energy: -14.005 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: 2, replica: 2 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -246.070731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.070731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.070731 (E_RNA) where: Base-Base interactions energy: -148.115 where: short stacking energy: -81.080 Base-Backbone interact. energy: -0.351 local terms energy: -97.604772 where: bonds (distance) C4'-P energy: -16.232 bonds (distance) P-C4' energy: -19.842 flat angles C4'-P-C4' energy: -23.756 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -20.102 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: 3, replica: 7 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -366.825861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.825861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.825861 (E_RNA) where: Base-Base interactions energy: -250.918 where: short stacking energy: -104.811 Base-Backbone interact. energy: 0.742 local terms energy: -116.650665 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -25.316 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -27.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -164.716507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.716507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.716507 (E_RNA) where: Base-Base interactions energy: -81.861 where: short stacking energy: -55.949 Base-Backbone interact. energy: -1.491 local terms energy: -81.365133 where: bonds (distance) C4'-P energy: -15.591 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -18.349 flat angles P-C4'-P energy: -9.905 tors. eta vs tors. theta energy: -12.758 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: 5, replica: 8 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -157.018658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.018658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.018658 (E_RNA) where: Base-Base interactions energy: -75.504 where: short stacking energy: -55.197 Base-Backbone interact. energy: 1.053 local terms energy: -82.567794 where: bonds (distance) C4'-P energy: -16.144 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -19.941 flat angles P-C4'-P energy: -12.720 tors. eta vs tors. theta energy: -10.741 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: 6, replica: 3 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -189.977004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.977004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.977004 (E_RNA) where: Base-Base interactions energy: -110.528 where: short stacking energy: -57.828 Base-Backbone interact. energy: -0.174 local terms energy: -79.275354 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -20.793 flat angles P-C4'-P energy: -5.938 tors. eta vs tors. theta energy: -8.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -136.092997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.092997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.092997 (E_RNA) where: Base-Base interactions energy: -69.208 where: short stacking energy: -41.586 Base-Backbone interact. energy: -0.272 local terms energy: -66.613494 where: bonds (distance) C4'-P energy: -18.616 bonds (distance) P-C4' energy: -16.135 flat angles C4'-P-C4' energy: -20.511 flat angles P-C4'-P energy: -8.459 tors. eta vs tors. theta energy: -2.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -130.456234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.456234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.456234 (E_RNA) where: Base-Base interactions energy: -56.303 where: short stacking energy: -44.893 Base-Backbone interact. energy: -0.088 local terms energy: -74.065368 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -15.544 flat angles P-C4'-P energy: -2.659 tors. eta vs tors. theta energy: -10.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -118.991214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.991214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.991214 (E_RNA) where: Base-Base interactions energy: -38.963 where: short stacking energy: -29.556 Base-Backbone interact. energy: -0.149 local terms energy: -79.879167 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -23.228 flat angles P-C4'-P energy: -7.851 tors. eta vs tors. theta energy: -5.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -114.255673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.255673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.255673 (E_RNA) where: Base-Base interactions energy: -47.180 where: short stacking energy: -34.758 Base-Backbone interact. energy: -1.016 local terms energy: -66.060121 where: bonds (distance) C4'-P energy: -14.346 bonds (distance) P-C4' energy: -21.730 flat angles C4'-P-C4' energy: -18.953 flat angles P-C4'-P energy: -7.238 tors. eta vs tors. theta energy: -3.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -358.667260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.667260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.667260 (E_RNA) where: Base-Base interactions energy: -231.364 where: short stacking energy: -105.483 Base-Backbone interact. energy: -0.042 local terms energy: -127.261224 where: bonds (distance) C4'-P energy: -26.063 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -16.633 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: 2, replica: 7 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -375.130726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.130726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.130726 (E_RNA) where: Base-Base interactions energy: -257.024 where: short stacking energy: -119.542 Base-Backbone interact. energy: -0.019 local terms energy: -118.087851 where: bonds (distance) C4'-P energy: -13.271 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -24.967 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -34.604 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: 2 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -255.112635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.112635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.112635 (E_RNA) where: Base-Base interactions energy: -154.975 where: short stacking energy: -66.503 Base-Backbone interact. energy: -0.380 local terms energy: -99.757041 where: bonds (distance) C4'-P energy: -18.070 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -14.486 tors. eta vs tors. theta energy: -18.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -229.547092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.547092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.547092 (E_RNA) where: Base-Base interactions energy: -130.875 where: short stacking energy: -87.719 Base-Backbone interact. energy: -0.070 local terms energy: -98.602760 where: bonds (distance) C4'-P energy: -23.712 bonds (distance) P-C4' energy: -18.546 flat angles C4'-P-C4' energy: -20.293 flat angles P-C4'-P energy: -14.867 tors. eta vs tors. theta energy: -21.184 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: 9 Temperature: 1.100000 Total energy: -163.509039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.509039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.509039 (E_RNA) where: Base-Base interactions energy: -70.998 where: short stacking energy: -65.823 Base-Backbone interact. energy: -0.201 local terms energy: -92.310421 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -18.075 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -12.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -195.588413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.588413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.588413 (E_RNA) where: Base-Base interactions energy: -104.158 where: short stacking energy: -53.423 Base-Backbone interact. energy: -1.237 local terms energy: -90.193621 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -23.039 flat angles P-C4'-P energy: -13.004 tors. eta vs tors. theta energy: -9.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -139.022089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.022089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.022089 (E_RNA) where: Base-Base interactions energy: -55.622 where: short stacking energy: -49.684 Base-Backbone interact. energy: -0.308 local terms energy: -83.092041 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -22.425 flat angles P-C4'-P energy: -10.828 tors. eta vs tors. theta energy: -8.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -129.007231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.007231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.007231 (E_RNA) where: Base-Base interactions energy: -71.676 where: short stacking energy: -27.765 Base-Backbone interact. energy: -0.856 local terms energy: -56.474692 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -13.475 flat angles C4'-P-C4' energy: -16.561 flat angles P-C4'-P energy: -8.751 tors. eta vs tors. theta energy: 1.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -106.224207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.224207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.224207 (E_RNA) where: Base-Base interactions energy: -39.470 where: short stacking energy: -39.130 Base-Backbone interact. energy: -0.167 local terms energy: -66.587248 where: bonds (distance) C4'-P energy: -17.804 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -15.532 flat angles P-C4'-P energy: -13.567 tors. eta vs tors. theta energy: -2.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -115.040230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.040230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.040230 (E_RNA) where: Base-Base interactions energy: -53.515 where: short stacking energy: -52.479 Base-Backbone interact. energy: 0.932 local terms energy: -62.457193 where: bonds (distance) C4'-P energy: -17.585 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -14.300 flat angles P-C4'-P energy: -6.313 tors. eta vs tors. theta energy: -5.690 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: 5 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -356.750243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.750243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.750243 (E_RNA) where: Base-Base interactions energy: -236.028 where: short stacking energy: -106.876 Base-Backbone interact. energy: -0.891 local terms energy: -119.831462 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -21.272 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -37.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -392.897226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.897226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.897226 (E_RNA) where: Base-Base interactions energy: -265.259 where: short stacking energy: -117.197 Base-Backbone interact. energy: -0.041 local terms energy: -127.597463 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -18.036 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -35.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -235.792881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.792881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.792881 (E_RNA) where: Base-Base interactions energy: -141.340 where: short stacking energy: -73.714 Base-Backbone interact. energy: -1.283 local terms energy: -93.170104 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -21.998 flat angles P-C4'-P energy: -11.301 tors. eta vs tors. theta energy: -15.649 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: 1 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -233.899701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.899701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.899701 (E_RNA) where: Base-Base interactions energy: -132.801 where: short stacking energy: -86.418 Base-Backbone interact. energy: -0.404 local terms energy: -100.694367 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -18.634 flat angles P-C4'-P energy: -13.010 tors. eta vs tors. theta energy: -24.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -162.726151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.726151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.726151 (E_RNA) where: Base-Base interactions energy: -74.607 where: short stacking energy: -74.561 Base-Backbone interact. energy: 0.204 local terms energy: -88.323047 where: bonds (distance) C4'-P energy: -15.989 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -20.233 flat angles P-C4'-P energy: -7.092 tors. eta vs tors. theta energy: -23.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -148.606544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.606544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.606544 (E_RNA) where: Base-Base interactions energy: -82.213 where: short stacking energy: -62.737 Base-Backbone interact. energy: -0.097 local terms energy: -66.296244 where: bonds (distance) C4'-P energy: -16.588 bonds (distance) P-C4' energy: -12.307 flat angles C4'-P-C4' energy: -18.417 flat angles P-C4'-P energy: -9.859 tors. eta vs tors. theta energy: -9.125 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: 9 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -165.282025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.282025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.282025 (E_RNA) where: Base-Base interactions energy: -86.085 where: short stacking energy: -53.422 Base-Backbone interact. energy: -0.155 local terms energy: -79.042327 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -21.282 flat angles P-C4'-P energy: -11.837 tors. eta vs tors. theta energy: -3.017 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: 4 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -117.048926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.048926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.048926 (E_RNA) where: Base-Base interactions energy: -49.795 where: short stacking energy: -38.275 Base-Backbone interact. energy: 0.300 local terms energy: -67.553951 where: bonds (distance) C4'-P energy: -17.846 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -20.967 flat angles P-C4'-P energy: -13.446 tors. eta vs tors. theta energy: 6.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -127.361353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.361353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.361353 (E_RNA) where: Base-Base interactions energy: -45.860 where: short stacking energy: -34.482 Base-Backbone interact. energy: 0.202 local terms energy: -81.703687 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -23.892 flat angles P-C4'-P energy: -9.016 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: 10 Temperature: 1.350000 Total energy: -123.622361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.622361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.622361 (E_RNA) where: Base-Base interactions energy: -52.948 where: short stacking energy: -39.289 Base-Backbone interact. energy: -0.108 local terms energy: -70.565914 where: bonds (distance) C4'-P energy: -14.546 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -22.299 flat angles P-C4'-P energy: -10.077 tors. eta vs tors. theta energy: -2.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -366.157964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.157964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.157964 (E_RNA) where: Base-Base interactions energy: -245.815 where: short stacking energy: -96.402 Base-Backbone interact. energy: -0.978 local terms energy: -119.365412 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -26.127 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -27.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -384.108712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.108712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.108712 (E_RNA) where: Base-Base interactions energy: -268.575 where: short stacking energy: -116.331 Base-Backbone interact. energy: -0.643 local terms energy: -114.891079 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -23.543 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -34.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -245.424753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.424753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.424753 (E_RNA) where: Base-Base interactions energy: -147.975 where: short stacking energy: -78.564 Base-Backbone interact. energy: -0.064 local terms energy: -97.386469 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -20.611 flat angles P-C4'-P energy: -13.803 tors. eta vs tors. theta energy: -18.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -261.288509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.288509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.288509 (E_RNA) where: Base-Base interactions energy: -150.738 where: short stacking energy: -84.796 Base-Backbone interact. energy: -1.071 local terms energy: -109.479747 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -22.297 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: -22.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -145.453614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.453614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.453614 (E_RNA) where: Base-Base interactions energy: -57.870 where: short stacking energy: -57.870 Base-Backbone interact. energy: 0.430 local terms energy: -88.013065 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -15.791 flat angles C4'-P-C4' energy: -20.270 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -16.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -163.460568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.460568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.460568 (E_RNA) where: Base-Base interactions energy: -69.274 where: short stacking energy: -44.608 Base-Backbone interact. energy: 0.199 local terms energy: -94.385254 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -21.231 flat angles P-C4'-P energy: -16.701 tors. eta vs tors. theta energy: -7.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -138.412007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.412007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.412007 (E_RNA) where: Base-Base interactions energy: -64.219 where: short stacking energy: -47.046 Base-Backbone interact. energy: 0.607 local terms energy: -74.799216 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -11.415 flat angles P-C4'-P energy: -14.237 tors. eta vs tors. theta energy: -2.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -123.853242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.853242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.853242 (E_RNA) where: Base-Base interactions energy: -45.743 where: short stacking energy: -45.021 Base-Backbone interact. energy: 1.290 local terms energy: -79.400182 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -17.074 flat angles P-C4'-P energy: -5.987 tors. eta vs tors. theta energy: -9.366 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: 9, replica: 4 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -107.112155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.112155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.112155 (E_RNA) where: Base-Base interactions energy: -32.402 where: short stacking energy: -21.397 Base-Backbone interact. energy: -0.638 local terms energy: -74.071772 where: bonds (distance) C4'-P energy: -18.763 bonds (distance) P-C4' energy: -19.137 flat angles C4'-P-C4' energy: -17.521 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -1.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -119.076943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.076943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.076943 (E_RNA) where: Base-Base interactions energy: -40.822 where: short stacking energy: -33.457 Base-Backbone interact. energy: -0.107 local terms energy: -78.147321 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -16.201 flat angles C4'-P-C4' energy: -22.639 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: 2.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -385.021084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.021084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.021084 (E_RNA) where: Base-Base interactions energy: -257.368 where: short stacking energy: -115.680 Base-Backbone interact. energy: -0.095 local terms energy: -127.557713 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -25.943 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -33.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -360.859020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.859020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.859020 (E_RNA) where: Base-Base interactions energy: -237.715 where: short stacking energy: -97.603 Base-Backbone interact. energy: -1.036 local terms energy: -122.108284 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -35.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -275.889695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.889695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.889695 (E_RNA) where: Base-Base interactions energy: -158.119 where: short stacking energy: -94.956 Base-Backbone interact. energy: -0.080 local terms energy: -117.690820 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -20.653 flat angles C4'-P-C4' energy: -22.830 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -30.249 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: 2 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -223.235286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.235286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.235286 (E_RNA) where: Base-Base interactions energy: -136.576 where: short stacking energy: -66.673 Base-Backbone interact. energy: -0.661 local terms energy: -85.998215 where: bonds (distance) C4'-P energy: -19.032 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -22.380 flat angles P-C4'-P energy: -8.556 tors. eta vs tors. theta energy: -14.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -157.110056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.110056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.110056 (E_RNA) where: Base-Base interactions energy: -66.325 where: short stacking energy: -61.980 Base-Backbone interact. energy: 0.746 local terms energy: -91.531374 where: bonds (distance) C4'-P energy: -21.141 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -20.669 flat angles P-C4'-P energy: -9.960 tors. eta vs tors. theta energy: -17.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -139.480996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.480996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.480996 (E_RNA) where: Base-Base interactions energy: -69.686 where: short stacking energy: -37.731 Base-Backbone interact. energy: -0.035 local terms energy: -69.759650 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -15.381 flat angles C4'-P-C4' energy: -17.772 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -3.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -156.574853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.574853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.574853 (E_RNA) where: Base-Base interactions energy: -70.708 where: short stacking energy: -47.142 Base-Backbone interact. energy: 0.426 local terms energy: -86.292253 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -23.689 flat angles P-C4'-P energy: -13.811 tors. eta vs tors. theta energy: -4.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -129.152520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.152520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.152520 (E_RNA) where: Base-Base interactions energy: -54.993 where: short stacking energy: -40.168 Base-Backbone interact. energy: 0.552 local terms energy: -74.711339 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -12.626 flat angles C4'-P-C4' energy: -22.818 flat angles P-C4'-P energy: -12.078 tors. eta vs tors. theta energy: -3.455 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: 9, replica: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -116.456181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.456181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.456181 (E_RNA) where: Base-Base interactions energy: -40.354 where: short stacking energy: -37.775 Base-Backbone interact. energy: -0.433 local terms energy: -75.669346 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -16.458 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: 1.966 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: 4 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -108.706040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.706040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.706040 (E_RNA) where: Base-Base interactions energy: -51.161 where: short stacking energy: -38.823 Base-Backbone interact. energy: 0.108 local terms energy: -57.653129 where: bonds (distance) C4'-P energy: -12.249 bonds (distance) P-C4' energy: -14.690 flat angles C4'-P-C4' energy: -14.736 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: -4.131 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: 13 Temperature: 0.900000 Total energy: -385.233655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.233655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.233655 (E_RNA) where: Base-Base interactions energy: -254.749 where: short stacking energy: -116.103 Base-Backbone interact. energy: -0.228 local terms energy: -130.256942 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -21.234 flat angles C4'-P-C4' energy: -27.614 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -35.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -358.048516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.048516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.048516 (E_RNA) where: Base-Base interactions energy: -246.660 where: short stacking energy: -98.958 Base-Backbone interact. energy: -0.187 local terms energy: -111.201550 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -18.361 flat angles P-C4'-P energy: -11.911 tors. eta vs tors. theta energy: -33.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -256.729695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.729695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.729695 (E_RNA) where: Base-Base interactions energy: -151.182 where: short stacking energy: -81.901 Base-Backbone interact. energy: -1.154 local terms energy: -104.393790 where: bonds (distance) C4'-P energy: -17.128 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -23.281 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -21.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -232.890952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.890952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.890952 (E_RNA) where: Base-Base interactions energy: -149.150 where: short stacking energy: -65.936 Base-Backbone interact. energy: -0.578 local terms energy: -83.162923 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -20.310 flat angles C4'-P-C4' energy: -19.610 flat angles P-C4'-P energy: -10.488 tors. eta vs tors. theta energy: -14.670 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: 3 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -186.081459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.081459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.081459 (E_RNA) where: Base-Base interactions energy: -108.873 where: short stacking energy: -53.520 Base-Backbone interact. energy: -0.343 local terms energy: -76.864720 where: bonds (distance) C4'-P energy: -24.916 bonds (distance) P-C4' energy: -17.139 flat angles C4'-P-C4' energy: -18.910 flat angles P-C4'-P energy: -6.684 tors. eta vs tors. theta energy: -9.215 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: 9 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -166.671680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.671680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.671680 (E_RNA) where: Base-Base interactions energy: -85.811 where: short stacking energy: -39.436 Base-Backbone interact. energy: -0.374 local terms energy: -80.487459 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -20.302 flat angles P-C4'-P energy: -10.318 tors. eta vs tors. theta energy: -4.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -168.265421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.265421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.265421 (E_RNA) where: Base-Base interactions energy: -93.531 where: short stacking energy: -53.582 Base-Backbone interact. energy: 0.179 local terms energy: -74.913427 where: bonds (distance) C4'-P energy: -20.966 bonds (distance) P-C4' energy: -19.583 flat angles C4'-P-C4' energy: -24.795 flat angles P-C4'-P energy: 0.780 tors. eta vs tors. theta energy: -10.349 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: 13 Temperature: 1.250000 Total energy: -129.479289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.479289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.479289 (E_RNA) where: Base-Base interactions energy: -50.035 where: short stacking energy: -45.325 Base-Backbone interact. energy: -0.296 local terms energy: -79.148619 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -19.989 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -0.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -121.457460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.457460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.457460 (E_RNA) where: Base-Base interactions energy: -50.353 where: short stacking energy: -36.790 Base-Backbone interact. energy: -0.415 local terms energy: -70.688650 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -19.370 flat angles C4'-P-C4' energy: -18.338 flat angles P-C4'-P energy: -10.978 tors. eta vs tors. theta energy: -3.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -122.517467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.517467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.517467 (E_RNA) where: Base-Base interactions energy: -50.642 where: short stacking energy: -42.884 Base-Backbone interact. energy: 0.454 local terms energy: -72.329653 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -18.820 flat angles C4'-P-C4' energy: -11.709 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -3.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -395.260495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.260495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.260495 (E_RNA) where: Base-Base interactions energy: -257.785 where: short stacking energy: -124.032 Base-Backbone interact. energy: -0.942 local terms energy: -136.533653 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -26.304 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -38.370 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: 2, replica: 5 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -355.499636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.499636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.499636 (E_RNA) where: Base-Base interactions energy: -237.425 where: short stacking energy: -100.065 Base-Backbone interact. energy: -0.019 local terms energy: -118.055747 where: bonds (distance) C4'-P energy: -24.320 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -24.906 flat angles P-C4'-P energy: -13.690 tors. eta vs tors. theta energy: -32.314 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: 2 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -259.879563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.879563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.879563 (E_RNA) where: Base-Base interactions energy: -151.824 where: short stacking energy: -79.669 Base-Backbone interact. energy: -0.162 local terms energy: -107.893724 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -20.783 flat angles C4'-P-C4' energy: -24.703 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -24.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -227.596621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.596621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.596621 (E_RNA) where: Base-Base interactions energy: -127.483 where: short stacking energy: -68.277 Base-Backbone interact. energy: -0.178 local terms energy: -99.935019 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -21.090 flat angles C4'-P-C4' energy: -21.517 flat angles P-C4'-P energy: -13.036 tors. eta vs tors. theta energy: -20.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -185.716184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.716184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.716184 (E_RNA) where: Base-Base interactions energy: -107.463 where: short stacking energy: -64.969 Base-Backbone interact. energy: 1.595 local terms energy: -79.848453 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -22.377 flat angles P-C4'-P energy: -10.979 tors. eta vs tors. theta energy: -8.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -148.911754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.911754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.911754 (E_RNA) where: Base-Base interactions energy: -68.525 where: short stacking energy: -40.745 Base-Backbone interact. energy: -0.167 local terms energy: -80.219823 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -19.985 flat angles C4'-P-C4' energy: -18.592 flat angles P-C4'-P energy: -13.525 tors. eta vs tors. theta energy: -4.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -130.380420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.380420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.380420 (E_RNA) where: Base-Base interactions energy: -43.556 where: short stacking energy: -43.556 Base-Backbone interact. energy: -0.125 local terms energy: -86.699083 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -17.915 flat angles P-C4'-P energy: -13.220 tors. eta vs tors. theta energy: -10.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -182.537035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.537035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.537035 (E_RNA) where: Base-Base interactions energy: -96.488 where: short stacking energy: -57.343 Base-Backbone interact. energy: 0.149 local terms energy: -86.198508 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -13.797 flat angles C4'-P-C4' energy: -21.561 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -13.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -110.121036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.121036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.121036 (E_RNA) where: Base-Base interactions energy: -32.065 where: short stacking energy: -31.223 Base-Backbone interact. energy: 1.766 local terms energy: -79.822839 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -21.602 flat angles C4'-P-C4' energy: -23.006 flat angles P-C4'-P energy: -12.194 tors. eta vs tors. theta energy: -0.007 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: 10, replica: 8 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -121.270988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.270988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.270988 (E_RNA) where: Base-Base interactions energy: -53.983 where: short stacking energy: -42.978 Base-Backbone interact. energy: -0.203 local terms energy: -67.084524 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -18.735 flat angles C4'-P-C4' energy: -15.929 flat angles P-C4'-P energy: -11.694 tors. eta vs tors. theta energy: -2.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -393.752605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.752605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.752605 (E_RNA) where: Base-Base interactions energy: -260.585 where: short stacking energy: -123.314 Base-Backbone interact. energy: -0.858 local terms energy: -132.310064 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -22.160 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: 2, replica: 5 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -347.635087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.635087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.635087 (E_RNA) where: Base-Base interactions energy: -224.912 where: short stacking energy: -94.323 Base-Backbone interact. energy: -0.134 local terms energy: -122.589410 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -15.216 tors. eta vs tors. theta energy: -33.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -255.820225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.820225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.820225 (E_RNA) where: Base-Base interactions energy: -156.013 where: short stacking energy: -86.346 Base-Backbone interact. energy: -0.074 local terms energy: -99.732477 where: bonds (distance) C4'-P energy: -17.026 bonds (distance) P-C4' energy: -23.453 flat angles C4'-P-C4' energy: -25.436 flat angles P-C4'-P energy: -14.607 tors. eta vs tors. theta energy: -19.210 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: 4, replica: 9 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -231.501883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.501883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.501883 (E_RNA) where: Base-Base interactions energy: -133.948 where: short stacking energy: -77.032 Base-Backbone interact. energy: 1.551 local terms energy: -99.105391 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -22.744 flat angles P-C4'-P energy: -8.803 tors. eta vs tors. theta energy: -22.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -241.285183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.285183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.285183 (E_RNA) where: Base-Base interactions energy: -141.742 where: short stacking energy: -76.599 Base-Backbone interact. energy: -0.224 local terms energy: -99.319493 where: bonds (distance) C4'-P energy: -17.613 bonds (distance) P-C4' energy: -20.114 flat angles C4'-P-C4' energy: -22.658 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -21.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -153.410909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.410909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.410909 (E_RNA) where: Base-Base interactions energy: -74.230 where: short stacking energy: -57.181 Base-Backbone interact. energy: -0.554 local terms energy: -78.627369 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -18.348 flat angles P-C4'-P energy: -6.485 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: 7, replica: 10 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -117.537490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.537490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.537490 (E_RNA) where: Base-Base interactions energy: -51.046 where: short stacking energy: -44.100 Base-Backbone interact. energy: -0.178 local terms energy: -66.313222 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -11.836 flat angles C4'-P-C4' energy: -15.254 flat angles P-C4'-P energy: -10.805 tors. eta vs tors. theta energy: -8.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -136.376508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.376508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.376508 (E_RNA) where: Base-Base interactions energy: -59.573 where: short stacking energy: -30.417 Base-Backbone interact. energy: -0.191 local terms energy: -76.612681 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -15.217 flat angles C4'-P-C4' energy: -23.160 flat angles P-C4'-P energy: -11.545 tors. eta vs tors. theta energy: -5.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -116.587376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.587376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.587376 (E_RNA) where: Base-Base interactions energy: -35.707 where: short stacking energy: -35.378 Base-Backbone interact. energy: -0.291 local terms energy: -80.589499 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -17.915 flat angles C4'-P-C4' energy: -19.894 flat angles P-C4'-P energy: -11.409 tors. eta vs tors. theta energy: -9.056 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: 10, replica: 8 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -114.679663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.679663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.679663 (E_RNA) where: Base-Base interactions energy: -41.639 where: short stacking energy: -40.150 Base-Backbone interact. energy: -0.227 local terms energy: -72.813821 where: bonds (distance) C4'-P energy: -15.056 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -19.500 flat angles P-C4'-P energy: -9.368 tors. eta vs tors. theta energy: -5.394 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: 16 Temperature: 0.900000 Total energy: -394.372034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.372034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.372034 (E_RNA) where: Base-Base interactions energy: -268.709 where: short stacking energy: -118.877 Base-Backbone interact. energy: -0.011 local terms energy: -125.652407 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -21.536 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -34.475 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: 2, replica: 5 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -359.111930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.111930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.111930 (E_RNA) where: Base-Base interactions energy: -249.632 where: short stacking energy: -97.385 Base-Backbone interact. energy: -0.005 local terms energy: -109.475382 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -18.098 flat angles C4'-P-C4' energy: -23.044 flat angles P-C4'-P energy: -15.487 tors. eta vs tors. theta energy: -29.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -245.136218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.136218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.136218 (E_RNA) where: Base-Base interactions energy: -149.966 where: short stacking energy: -77.390 Base-Backbone interact. energy: -0.022 local terms energy: -95.147832 where: bonds (distance) C4'-P energy: -14.149 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -24.722 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -17.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -249.190343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.190343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.190343 (E_RNA) where: Base-Base interactions energy: -150.776 where: short stacking energy: -79.108 Base-Backbone interact. energy: -0.025 local terms energy: -98.389187 where: bonds (distance) C4'-P energy: -19.572 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -19.866 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -18.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -229.343534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.343534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.343534 (E_RNA) where: Base-Base interactions energy: -136.364 where: short stacking energy: -90.576 Base-Backbone interact. energy: -0.002 local terms energy: -92.977181 where: bonds (distance) C4'-P energy: -20.651 bonds (distance) P-C4' energy: -18.834 flat angles C4'-P-C4' energy: -16.133 flat angles P-C4'-P energy: -16.947 tors. eta vs tors. theta energy: -20.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -141.824941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.824941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.824941 (E_RNA) where: Base-Base interactions energy: -58.906 where: short stacking energy: -58.882 Base-Backbone interact. energy: 1.575 local terms energy: -84.493306 where: bonds (distance) C4'-P energy: -16.765 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -19.017 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -10.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -142.490863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.490863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.490863 (E_RNA) where: Base-Base interactions energy: -73.488 where: short stacking energy: -52.149 Base-Backbone interact. energy: 2.264 local terms energy: -71.266065 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -18.562 flat angles C4'-P-C4' energy: -21.236 flat angles P-C4'-P energy: -11.180 tors. eta vs tors. theta energy: -0.218 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: 8, replica: 10 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -117.986786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.986786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.986786 (E_RNA) where: Base-Base interactions energy: -37.728 where: short stacking energy: -30.298 Base-Backbone interact. energy: -0.215 local terms energy: -80.043483 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -16.811 flat angles P-C4'-P energy: -15.219 tors. eta vs tors. theta energy: -0.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -115.494899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.494899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.494899 (E_RNA) where: Base-Base interactions energy: -48.608 where: short stacking energy: -37.164 Base-Backbone interact. energy: -0.267 local terms energy: -66.619999 where: bonds (distance) C4'-P energy: -19.132 bonds (distance) P-C4' energy: -21.167 flat angles C4'-P-C4' energy: -19.668 flat angles P-C4'-P energy: -8.585 tors. eta vs tors. theta energy: 1.932 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: 10, replica: 6 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -112.935580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.935580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.935580 (E_RNA) where: Base-Base interactions energy: -38.439 where: short stacking energy: -26.565 Base-Backbone interact. energy: -0.213 local terms energy: -74.283590 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -19.660 flat angles C4'-P-C4' energy: -18.541 flat angles P-C4'-P energy: -12.445 tors. eta vs tors. theta energy: -0.410 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: 17 Temperature: 0.900000 Total energy: -397.606322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.606322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.606322 (E_RNA) where: Base-Base interactions energy: -270.499 where: short stacking energy: -122.470 Base-Backbone interact. energy: -0.293 local terms energy: -126.813935 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -19.592 flat angles C4'-P-C4' energy: -24.232 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -38.331 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: 5 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -352.860125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.860125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.860125 (E_RNA) where: Base-Base interactions energy: -237.129 where: short stacking energy: -99.640 Base-Backbone interact. energy: -1.515 local terms energy: -114.216337 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -25.943 flat angles P-C4'-P energy: -12.502 tors. eta vs tors. theta energy: -30.467 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: 9 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -275.908047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.908047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.908047 (E_RNA) where: Base-Base interactions energy: -173.305 where: short stacking energy: -76.239 Base-Backbone interact. energy: -0.910 local terms energy: -101.693113 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -21.666 flat angles C4'-P-C4' energy: -21.222 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -18.159 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: 4, replica: 1 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -236.426472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.426472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.426472 (E_RNA) where: Base-Base interactions energy: -137.858 where: short stacking energy: -74.046 Base-Backbone interact. energy: -1.319 local terms energy: -97.248650 where: bonds (distance) C4'-P energy: -17.532 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -22.251 flat angles P-C4'-P energy: -13.427 tors. eta vs tors. theta energy: -20.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -231.200348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.200348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.200348 (E_RNA) where: Base-Base interactions energy: -134.266 where: short stacking energy: -66.492 Base-Backbone interact. energy: -0.149 local terms energy: -96.785446 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -18.667 flat angles C4'-P-C4' energy: -23.744 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -13.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -145.243012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.243012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.243012 (E_RNA) where: Base-Base interactions energy: -48.373 where: short stacking energy: -44.667 Base-Backbone interact. energy: -0.192 local terms energy: -96.678042 where: bonds (distance) C4'-P energy: -23.819 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -22.680 flat angles P-C4'-P energy: -17.177 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: 7, replica: 3 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -116.072354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.072354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.072354 (E_RNA) where: Base-Base interactions energy: -34.971 where: short stacking energy: -26.197 Base-Backbone interact. energy: -0.339 local terms energy: -80.762237 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -21.072 flat angles P-C4'-P energy: -11.155 tors. eta vs tors. theta energy: 0.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -180.656292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.656292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.656292 (E_RNA) where: Base-Base interactions energy: -112.906 where: short stacking energy: -57.520 Base-Backbone interact. energy: -0.847 local terms energy: -66.903024 where: bonds (distance) C4'-P energy: -13.987 bonds (distance) P-C4' energy: -14.815 flat angles C4'-P-C4' energy: -22.276 flat angles P-C4'-P energy: -1.547 tors. eta vs tors. theta energy: -14.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -105.699652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.699652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.699652 (E_RNA) where: Base-Base interactions energy: -34.113 where: short stacking energy: -33.572 Base-Backbone interact. energy: -0.431 local terms energy: -71.154928 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -16.338 flat angles C4'-P-C4' energy: -17.237 flat angles P-C4'-P energy: -12.673 tors. eta vs tors. theta energy: -0.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -116.359562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.359562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.359562 (E_RNA) where: Base-Base interactions energy: -58.054 where: short stacking energy: -35.795 Base-Backbone interact. energy: 0.500 local terms energy: -58.805692 where: bonds (distance) C4'-P energy: -14.896 bonds (distance) P-C4' energy: -18.951 flat angles C4'-P-C4' energy: -18.491 flat angles P-C4'-P energy: -9.039 tors. eta vs tors. theta energy: 2.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -397.338576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.338576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.338576 (E_RNA) where: Base-Base interactions energy: -264.231 where: short stacking energy: -123.336 Base-Backbone interact. energy: -0.981 local terms energy: -132.125633 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -25.447 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -39.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -352.052993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.052993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.052993 (E_RNA) where: Base-Base interactions energy: -228.257 where: short stacking energy: -94.748 Base-Backbone interact. energy: -0.033 local terms energy: -123.763422 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -32.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -263.091779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.091779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.091779 (E_RNA) where: Base-Base interactions energy: -160.501 where: short stacking energy: -67.721 Base-Backbone interact. energy: -1.323 local terms energy: -101.267758 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -11.791 tors. eta vs tors. theta energy: -17.468 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: 9 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -276.006860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.006860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.006860 (E_RNA) where: Base-Base interactions energy: -168.400 where: short stacking energy: -77.681 Base-Backbone interact. energy: -0.182 local terms energy: -107.424834 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -23.723 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -20.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -192.211321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.211321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.211321 (E_RNA) where: Base-Base interactions energy: -105.002 where: short stacking energy: -68.096 Base-Backbone interact. energy: -0.338 local terms energy: -86.871991 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -20.657 flat angles P-C4'-P energy: -14.584 tors. eta vs tors. theta energy: -10.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -161.990272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.990272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.990272 (E_RNA) where: Base-Base interactions energy: -85.271 where: short stacking energy: -43.060 Base-Backbone interact. energy: -1.502 local terms energy: -75.217418 where: bonds (distance) C4'-P energy: -14.729 bonds (distance) P-C4' energy: -17.894 flat angles C4'-P-C4' energy: -20.676 flat angles P-C4'-P energy: -14.407 tors. eta vs tors. theta energy: -7.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -186.389026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.389026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.389026 (E_RNA) where: Base-Base interactions energy: -84.624 where: short stacking energy: -47.352 Base-Backbone interact. energy: -0.355 local terms energy: -101.410316 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -24.895 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -10.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -126.712719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.712719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.712719 (E_RNA) where: Base-Base interactions energy: -46.907 where: short stacking energy: -44.191 Base-Backbone interact. energy: -0.384 local terms energy: -79.422277 where: bonds (distance) C4'-P energy: -17.354 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -20.389 flat angles P-C4'-P energy: -8.353 tors. eta vs tors. theta energy: -7.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -123.224655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.224655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.224655 (E_RNA) where: Base-Base interactions energy: -35.158 where: short stacking energy: -31.419 Base-Backbone interact. energy: -0.113 local terms energy: -87.953284 where: bonds (distance) C4'-P energy: -23.670 bonds (distance) P-C4' energy: -19.175 flat angles C4'-P-C4' energy: -17.862 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -8.749 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: 10, replica: 10 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -97.719614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.719614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.719614 (E_RNA) where: Base-Base interactions energy: -30.455 where: short stacking energy: -28.533 Base-Backbone interact. energy: -0.126 local terms energy: -67.138436 where: bonds (distance) C4'-P energy: -15.615 bonds (distance) P-C4' energy: -19.338 flat angles C4'-P-C4' energy: -19.704 flat angles P-C4'-P energy: -13.359 tors. eta vs tors. theta energy: 0.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -391.554572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.554572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.554572 (E_RNA) where: Base-Base interactions energy: -264.621 where: short stacking energy: -123.458 Base-Backbone interact. energy: -0.188 local terms energy: -126.745749 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -36.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -365.338087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.338087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.338087 (E_RNA) where: Base-Base interactions energy: -245.755 where: short stacking energy: -104.033 Base-Backbone interact. energy: -0.471 local terms energy: -119.112353 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -24.851 flat angles P-C4'-P energy: -13.677 tors. eta vs tors. theta energy: -33.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -282.624119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.624119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.624119 (E_RNA) where: Base-Base interactions energy: -179.794 where: short stacking energy: -81.091 Base-Backbone interact. energy: -0.270 local terms energy: -102.559561 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -18.809 flat angles P-C4'-P energy: -19.115 tors. eta vs tors. theta energy: -19.286 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: 4, replica: 9 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -282.867824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.867824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.867824 (E_RNA) where: Base-Base interactions energy: -178.957 where: short stacking energy: -78.996 Base-Backbone interact. energy: -1.794 local terms energy: -102.116498 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -23.063 flat angles P-C4'-P energy: -11.779 tors. eta vs tors. theta energy: -22.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -204.501634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.501634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.501634 (E_RNA) where: Base-Base interactions energy: -113.054 where: short stacking energy: -81.441 Base-Backbone interact. energy: 0.150 local terms energy: -91.597927 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -12.484 flat angles C4'-P-C4' energy: -21.723 flat angles P-C4'-P energy: -13.676 tors. eta vs tors. theta energy: -25.586 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: 8 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -213.897427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.897427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.897427 (E_RNA) where: Base-Base interactions energy: -122.687 where: short stacking energy: -71.535 Base-Backbone interact. energy: -0.678 local terms energy: -90.532316 where: bonds (distance) C4'-P energy: -19.605 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -20.345 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: -15.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -151.216285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.216285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.216285 (E_RNA) where: Base-Base interactions energy: -76.965 where: short stacking energy: -44.243 Base-Backbone interact. energy: -0.489 local terms energy: -73.762663 where: bonds (distance) C4'-P energy: -14.186 bonds (distance) P-C4' energy: -12.479 flat angles C4'-P-C4' energy: -22.772 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -6.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -134.299713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.299713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.299713 (E_RNA) where: Base-Base interactions energy: -47.048 where: short stacking energy: -38.985 Base-Backbone interact. energy: -0.295 local terms energy: -86.956799 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -22.933 flat angles C4'-P-C4' energy: -21.241 flat angles P-C4'-P energy: -16.856 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: 9, replica: 3 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -130.352534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.352534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.352534 (E_RNA) where: Base-Base interactions energy: -53.095 where: short stacking energy: -45.820 Base-Backbone interact. energy: -0.373 local terms energy: -76.885226 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -21.571 flat angles C4'-P-C4' energy: -23.364 flat angles P-C4'-P energy: -0.578 tors. eta vs tors. theta energy: -12.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -105.310671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.310671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.310671 (E_RNA) where: Base-Base interactions energy: -39.884 where: short stacking energy: -38.465 Base-Backbone interact. energy: 0.800 local terms energy: -66.226918 where: bonds (distance) C4'-P energy: -13.637 bonds (distance) P-C4' energy: -21.295 flat angles C4'-P-C4' energy: -19.870 flat angles P-C4'-P energy: -5.879 tors. eta vs tors. theta energy: -5.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -388.755992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.755992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.755992 (E_RNA) where: Base-Base interactions energy: -262.293 where: short stacking energy: -118.991 Base-Backbone interact. energy: -0.972 local terms energy: -125.490523 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -23.801 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -38.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -353.710243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.710243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.710243 (E_RNA) where: Base-Base interactions energy: -235.816 where: short stacking energy: -92.714 Base-Backbone interact. energy: -0.475 local terms energy: -117.419082 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -21.150 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -28.067 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: 3, replica: 1 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -300.783069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.783069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.783069 (E_RNA) where: Base-Base interactions energy: -186.193 where: short stacking energy: -83.623 Base-Backbone interact. energy: -0.703 local terms energy: -113.887142 where: bonds (distance) C4'-P energy: -19.535 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -23.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -267.601631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.601631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.601631 (E_RNA) where: Base-Base interactions energy: -161.899 where: short stacking energy: -84.479 Base-Backbone interact. energy: -0.539 local terms energy: -105.163854 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -21.599 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -26.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -208.543564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.543564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.543564 (E_RNA) where: Base-Base interactions energy: -114.341 where: short stacking energy: -69.425 Base-Backbone interact. energy: -0.822 local terms energy: -93.379928 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -22.516 flat angles P-C4'-P energy: -7.235 tors. eta vs tors. theta energy: -17.404 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: 6, replica: 2 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -197.534078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.534078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.534078 (E_RNA) where: Base-Base interactions energy: -125.704 where: short stacking energy: -54.693 Base-Backbone interact. energy: -0.402 local terms energy: -71.428335 where: bonds (distance) C4'-P energy: -15.266 bonds (distance) P-C4' energy: -17.589 flat angles C4'-P-C4' energy: -19.258 flat angles P-C4'-P energy: -11.318 tors. eta vs tors. theta energy: -7.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -127.598058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.598058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.598058 (E_RNA) where: Base-Base interactions energy: -46.427 where: short stacking energy: -43.254 Base-Backbone interact. energy: -0.750 local terms energy: -80.420951 where: bonds (distance) C4'-P energy: -17.622 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -18.756 flat angles P-C4'-P energy: -11.087 tors. eta vs tors. theta energy: -6.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -113.306689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.306689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.306689 (E_RNA) where: Base-Base interactions energy: -34.908 where: short stacking energy: -34.908 Base-Backbone interact. energy: -0.429 local terms energy: -77.969581 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -21.709 flat angles C4'-P-C4' energy: -23.232 flat angles P-C4'-P energy: -11.026 tors. eta vs tors. theta energy: 0.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -111.968266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.968266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.968266 (E_RNA) where: Base-Base interactions energy: -38.740 where: short stacking energy: -34.127 Base-Backbone interact. energy: -0.214 local terms energy: -73.014866 where: bonds (distance) C4'-P energy: -16.998 bonds (distance) P-C4' energy: -17.158 flat angles C4'-P-C4' energy: -22.379 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -0.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -97.473237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.473237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.473237 (E_RNA) where: Base-Base interactions energy: -32.227 where: short stacking energy: -29.892 Base-Backbone interact. energy: -0.059 local terms energy: -65.187403 where: bonds (distance) C4'-P energy: -15.884 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -18.942 flat angles P-C4'-P energy: -10.892 tors. eta vs tors. theta energy: 5.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -395.681411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.681411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.681411 (E_RNA) where: Base-Base interactions energy: -268.818 where: short stacking energy: -120.095 Base-Backbone interact. energy: -0.291 local terms energy: -126.573039 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -25.171 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -40.247 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: 5 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -356.471968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.471968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.471968 (E_RNA) where: Base-Base interactions energy: -233.535 where: short stacking energy: -100.623 Base-Backbone interact. energy: -0.578 local terms energy: -122.358632 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -26.033 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -36.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -300.920495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.920495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.920495 (E_RNA) where: Base-Base interactions energy: -201.527 where: short stacking energy: -101.085 Base-Backbone interact. energy: 0.460 local terms energy: -99.853583 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -21.415 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: -21.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -247.260368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.260368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.260368 (E_RNA) where: Base-Base interactions energy: -149.862 where: short stacking energy: -77.614 Base-Backbone interact. energy: -0.406 local terms energy: -96.993030 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -16.510 flat angles C4'-P-C4' energy: -26.543 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: -18.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -216.190943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.190943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.190943 (E_RNA) where: Base-Base interactions energy: -128.069 where: short stacking energy: -70.646 Base-Backbone interact. energy: -0.291 local terms energy: -87.830788 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -18.337 flat angles C4'-P-C4' energy: -20.806 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -13.376 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: 6, replica: 2 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -175.251986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.251986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.251986 (E_RNA) where: Base-Base interactions energy: -84.248 where: short stacking energy: -57.553 Base-Backbone interact. energy: -0.501 local terms energy: -90.502775 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -24.874 flat angles P-C4'-P energy: -12.244 tors. eta vs tors. theta energy: -12.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -205.107759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.107759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.107759 (E_RNA) where: Base-Base interactions energy: -122.108 where: short stacking energy: -61.208 Base-Backbone interact. energy: -0.545 local terms energy: -82.455031 where: bonds (distance) C4'-P energy: -16.303 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -20.552 flat angles P-C4'-P energy: -7.758 tors. eta vs tors. theta energy: -16.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -111.865382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.865382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.865382 (E_RNA) where: Base-Base interactions energy: -44.129 where: short stacking energy: -44.129 Base-Backbone interact. energy: -0.293 local terms energy: -67.442868 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -12.671 flat angles P-C4'-P energy: -15.340 tors. eta vs tors. theta energy: 1.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -110.428373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.428373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.428373 (E_RNA) where: Base-Base interactions energy: -37.457 where: short stacking energy: -33.744 Base-Backbone interact. energy: -0.643 local terms energy: -72.328482 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -12.168 flat angles P-C4'-P energy: -12.728 tors. eta vs tors. theta energy: -1.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -106.741306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.741306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.741306 (E_RNA) where: Base-Base interactions energy: -30.622 where: short stacking energy: -25.833 Base-Backbone interact. energy: -0.551 local terms energy: -75.568155 where: bonds (distance) C4'-P energy: -14.135 bonds (distance) P-C4' energy: -23.832 flat angles C4'-P-C4' energy: -19.060 flat angles P-C4'-P energy: -13.418 tors. eta vs tors. theta energy: -5.123 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: 1, replica: 7 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -392.977802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.977802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.977802 (E_RNA) where: Base-Base interactions energy: -267.975 where: short stacking energy: -123.516 Base-Backbone interact. energy: -0.024 local terms energy: -124.978506 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -20.314 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -39.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -358.317430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.317430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.317430 (E_RNA) where: Base-Base interactions energy: -248.202 where: short stacking energy: -103.323 Base-Backbone interact. energy: -0.018 local terms energy: -110.097284 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -17.858 flat angles C4'-P-C4' energy: -18.809 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -36.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -288.135815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.135815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.135815 (E_RNA) where: Base-Base interactions energy: -183.532 where: short stacking energy: -85.014 Base-Backbone interact. energy: -1.330 local terms energy: -103.274242 where: bonds (distance) C4'-P energy: -19.990 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -22.047 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -21.552 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: 9 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -260.755049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.755049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.755049 (E_RNA) where: Base-Base interactions energy: -160.333 where: short stacking energy: -88.257 Base-Backbone interact. energy: -0.502 local terms energy: -99.919895 where: bonds (distance) C4'-P energy: -17.867 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -19.234 flat angles P-C4'-P energy: -10.980 tors. eta vs tors. theta energy: -25.427 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: 8 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -229.571990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.571990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.571990 (E_RNA) where: Base-Base interactions energy: -126.773 where: short stacking energy: -78.581 Base-Backbone interact. energy: 1.045 local terms energy: -103.844238 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -16.813 flat angles P-C4'-P energy: -13.060 tors. eta vs tors. theta energy: -23.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -196.899438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.899438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.899438 (E_RNA) where: Base-Base interactions energy: -123.343 where: short stacking energy: -56.523 Base-Backbone interact. energy: 1.591 local terms energy: -75.147636 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -20.073 flat angles C4'-P-C4' energy: -17.788 flat angles P-C4'-P energy: -11.769 tors. eta vs tors. theta energy: -7.618 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: 6 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -200.723317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.723317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.723317 (E_RNA) where: Base-Base interactions energy: -110.463 where: short stacking energy: -48.278 Base-Backbone interact. energy: -0.529 local terms energy: -89.731024 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -23.021 flat angles P-C4'-P energy: -15.181 tors. eta vs tors. theta energy: -11.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -113.776245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.776245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.776245 (E_RNA) where: Base-Base interactions energy: -45.627 where: short stacking energy: -34.834 Base-Backbone interact. energy: 0.616 local terms energy: -68.764687 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -7.931 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: 0.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -123.512825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.512825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.512825 (E_RNA) where: Base-Base interactions energy: -43.363 where: short stacking energy: -27.237 Base-Backbone interact. energy: -0.194 local terms energy: -79.955283 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -20.424 flat angles P-C4'-P energy: -10.391 tors. eta vs tors. theta energy: 1.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -104.372849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.372849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.372849 (E_RNA) where: Base-Base interactions energy: -34.192 where: short stacking energy: -21.942 Base-Backbone interact. energy: -0.659 local terms energy: -69.521075 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -17.294 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: 4.565 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: 1, replica: 7 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -394.781149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.781149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.781149 (E_RNA) where: Base-Base interactions energy: -265.516 where: short stacking energy: -121.685 Base-Backbone interact. energy: -0.026 local terms energy: -129.239236 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -39.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -351.838582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.838582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.838582 (E_RNA) where: Base-Base interactions energy: -237.809 where: short stacking energy: -96.757 Base-Backbone interact. energy: -0.588 local terms energy: -113.441466 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -20.375 flat angles C4'-P-C4' energy: -22.842 flat angles P-C4'-P energy: -14.312 tors. eta vs tors. theta energy: -33.178 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: 3, replica: 1 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -276.394264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.394264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.394264 (E_RNA) where: Base-Base interactions energy: -162.600 where: short stacking energy: -88.039 Base-Backbone interact. energy: -0.136 local terms energy: -113.658045 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -11.401 tors. eta vs tors. theta energy: -26.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -273.658271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.658271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.658271 (E_RNA) where: Base-Base interactions energy: -165.618 where: short stacking energy: -75.751 Base-Backbone interact. energy: -0.247 local terms energy: -107.793298 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -21.938 flat angles P-C4'-P energy: -13.129 tors. eta vs tors. theta energy: -25.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -223.115044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.115044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.115044 (E_RNA) where: Base-Base interactions energy: -128.571 where: short stacking energy: -69.833 Base-Backbone interact. energy: -0.325 local terms energy: -94.218814 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -21.227 flat angles C4'-P-C4' energy: -19.407 flat angles P-C4'-P energy: -11.394 tors. eta vs tors. theta energy: -20.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -180.276788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.276788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.276788 (E_RNA) where: Base-Base interactions energy: -104.083 where: short stacking energy: -50.729 Base-Backbone interact. energy: -0.741 local terms energy: -75.452822 where: bonds (distance) C4'-P energy: -12.738 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -22.559 flat angles P-C4'-P energy: -14.477 tors. eta vs tors. theta energy: -1.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -219.148402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.148402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.148402 (E_RNA) where: Base-Base interactions energy: -136.406 where: short stacking energy: -67.558 Base-Backbone interact. energy: -0.327 local terms energy: -82.415862 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -13.914 flat angles C4'-P-C4' energy: -23.083 flat angles P-C4'-P energy: -6.200 tors. eta vs tors. theta energy: -21.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -191.203326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.203326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.203326 (E_RNA) where: Base-Base interactions energy: -103.688 where: short stacking energy: -59.660 Base-Backbone interact. energy: -0.944 local terms energy: -86.571611 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -14.404 flat angles C4'-P-C4' energy: -22.497 flat angles P-C4'-P energy: -14.961 tors. eta vs tors. theta energy: -10.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -125.264153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.264153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.264153 (E_RNA) where: Base-Base interactions energy: -52.194 where: short stacking energy: -40.467 Base-Backbone interact. energy: -0.322 local terms energy: -72.748168 where: bonds (distance) C4'-P energy: -14.534 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -17.419 flat angles P-C4'-P energy: -10.814 tors. eta vs tors. theta energy: -7.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -109.116450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.116450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.116450 (E_RNA) where: Base-Base interactions energy: -33.400 where: short stacking energy: -32.019 Base-Backbone interact. energy: -0.273 local terms energy: -75.443201 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -20.939 flat angles C4'-P-C4' energy: -21.310 flat angles P-C4'-P energy: -9.917 tors. eta vs tors. theta energy: -0.791 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: 1, replica: 7 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -388.936308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.936308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.936308 (E_RNA) where: Base-Base interactions energy: -265.277 where: short stacking energy: -125.318 Base-Backbone interact. energy: -0.010 local terms energy: -123.649293 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -37.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -360.123021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.123021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.123021 (E_RNA) where: Base-Base interactions energy: -242.911 where: short stacking energy: -103.736 Base-Backbone interact. energy: -0.801 local terms energy: -116.410800 where: bonds (distance) C4'-P energy: -25.711 bonds (distance) P-C4' energy: -21.401 flat angles C4'-P-C4' energy: -18.245 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -32.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -276.239123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.239123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.239123 (E_RNA) where: Base-Base interactions energy: -174.437 where: short stacking energy: -86.093 Base-Backbone interact. energy: -0.238 local terms energy: -101.563700 where: bonds (distance) C4'-P energy: -18.002 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -18.647 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -24.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -278.585488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.585488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.585488 (E_RNA) where: Base-Base interactions energy: -168.888 where: short stacking energy: -89.262 Base-Backbone interact. energy: -1.373 local terms energy: -108.324637 where: bonds (distance) C4'-P energy: -18.038 bonds (distance) P-C4' energy: -20.423 flat angles C4'-P-C4' energy: -21.412 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -29.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -230.581115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.581115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.581115 (E_RNA) where: Base-Base interactions energy: -135.903 where: short stacking energy: -80.948 Base-Backbone interact. energy: -0.196 local terms energy: -94.482590 where: bonds (distance) C4'-P energy: -16.428 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -24.845 flat angles P-C4'-P energy: -11.650 tors. eta vs tors. theta energy: -19.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -201.096668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.096668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.096668 (E_RNA) where: Base-Base interactions energy: -113.194 where: short stacking energy: -57.907 Base-Backbone interact. energy: -0.171 local terms energy: -87.731739 where: bonds (distance) C4'-P energy: -18.415 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -21.596 flat angles P-C4'-P energy: -13.049 tors. eta vs tors. theta energy: -11.091 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: 7, replica: 3 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -189.114883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.114883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.114883 (E_RNA) where: Base-Base interactions energy: -106.197 where: short stacking energy: -62.855 Base-Backbone interact. energy: -0.061 local terms energy: -82.857515 where: bonds (distance) C4'-P energy: -15.159 bonds (distance) P-C4' energy: -21.433 flat angles C4'-P-C4' energy: -22.030 flat angles P-C4'-P energy: -13.119 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: 2 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -145.578682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.578682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.578682 (E_RNA) where: Base-Base interactions energy: -61.576 where: short stacking energy: -39.945 Base-Backbone interact. energy: -0.257 local terms energy: -83.745997 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -16.944 flat angles P-C4'-P energy: -12.228 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: 9, replica: 4 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -111.230178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.230178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.230178 (E_RNA) where: Base-Base interactions energy: -40.670 where: short stacking energy: -37.111 Base-Backbone interact. energy: -0.294 local terms energy: -70.266215 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -16.193 flat angles C4'-P-C4' energy: -19.861 flat angles P-C4'-P energy: -10.143 tors. eta vs tors. theta energy: -2.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -113.018333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.018333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.018333 (E_RNA) where: Base-Base interactions energy: -50.170 where: short stacking energy: -27.097 Base-Backbone interact. energy: -0.078 local terms energy: -62.770935 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -15.925 flat angles C4'-P-C4' energy: -21.334 flat angles P-C4'-P energy: -9.432 tors. eta vs tors. theta energy: 2.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -402.300048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.300048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.300048 (E_RNA) where: Base-Base interactions energy: -270.478 where: short stacking energy: -121.753 Base-Backbone interact. energy: -1.673 local terms energy: -130.148906 where: bonds (distance) C4'-P energy: -18.904 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -23.746 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -39.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -355.598363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.598363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.598363 (E_RNA) where: Base-Base interactions energy: -239.777 where: short stacking energy: -95.094 Base-Backbone interact. energy: -0.178 local terms energy: -115.643449 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -23.081 flat angles P-C4'-P energy: -13.084 tors. eta vs tors. theta energy: -30.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -279.477649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.477649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.477649 (E_RNA) where: Base-Base interactions energy: -165.287 where: short stacking energy: -87.383 Base-Backbone interact. energy: -0.241 local terms energy: -113.949415 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -25.477 flat angles C4'-P-C4' energy: -21.479 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -29.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -257.188931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.188931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.188931 (E_RNA) where: Base-Base interactions energy: -156.645 where: short stacking energy: -76.206 Base-Backbone interact. energy: -1.029 local terms energy: -99.515675 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -21.945 flat angles P-C4'-P energy: -15.432 tors. eta vs tors. theta energy: -17.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -225.830550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.830550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.830550 (E_RNA) where: Base-Base interactions energy: -129.209 where: short stacking energy: -79.989 Base-Backbone interact. energy: -1.208 local terms energy: -95.414360 where: bonds (distance) C4'-P energy: -17.040 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -17.685 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -22.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -204.845521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.845521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.845521 (E_RNA) where: Base-Base interactions energy: -115.206 where: short stacking energy: -58.841 Base-Backbone interact. energy: 0.598 local terms energy: -90.237527 where: bonds (distance) C4'-P energy: -18.290 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -23.135 flat angles P-C4'-P energy: -17.793 tors. eta vs tors. theta energy: -10.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -181.490200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.490200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.490200 (E_RNA) where: Base-Base interactions energy: -94.806 where: short stacking energy: -54.282 Base-Backbone interact. energy: -0.106 local terms energy: -86.577965 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -17.628 flat angles C4'-P-C4' energy: -22.962 flat angles P-C4'-P energy: -9.250 tors. eta vs tors. theta energy: -13.051 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: 8, replica: 4 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -111.265720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.265720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.265720 (E_RNA) where: Base-Base interactions energy: -41.916 where: short stacking energy: -41.684 Base-Backbone interact. energy: -0.235 local terms energy: -69.115268 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -22.712 flat angles P-C4'-P energy: -8.356 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: 2 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -116.747198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.747198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.747198 (E_RNA) where: Base-Base interactions energy: -44.920 where: short stacking energy: -40.811 Base-Backbone interact. energy: 0.139 local terms energy: -71.966286 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -18.255 flat angles P-C4'-P energy: -10.047 tors. eta vs tors. theta energy: -2.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -103.753517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.753517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.753517 (E_RNA) where: Base-Base interactions energy: -31.302 where: short stacking energy: -27.388 Base-Backbone interact. energy: -0.285 local terms energy: -72.166291 where: bonds (distance) C4'-P energy: -19.324 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -17.380 flat angles P-C4'-P energy: -9.067 tors. eta vs tors. theta energy: 0.748 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: 1, replica: 7 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -392.744880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.744880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.744880 (E_RNA) where: Base-Base interactions energy: -256.002 where: short stacking energy: -120.445 Base-Backbone interact. energy: -0.015 local terms energy: -136.728530 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -38.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -355.020829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.020829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.020829 (E_RNA) where: Base-Base interactions energy: -235.885 where: short stacking energy: -96.318 Base-Backbone interact. energy: -0.697 local terms energy: -118.439171 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -22.786 flat angles P-C4'-P energy: -14.672 tors. eta vs tors. theta energy: -33.288 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: 3, replica: 1 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -274.684114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.684114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.684114 (E_RNA) where: Base-Base interactions energy: -163.149 where: short stacking energy: -82.842 Base-Backbone interact. energy: -0.120 local terms energy: -111.415618 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -14.302 tors. eta vs tors. theta energy: -27.391 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: 4, replica: 9 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -278.144788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.144788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.144788 (E_RNA) where: Base-Base interactions energy: -185.488 where: short stacking energy: -78.995 Base-Backbone interact. energy: -0.284 local terms energy: -92.373074 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -15.531 flat angles C4'-P-C4' energy: -20.347 flat angles P-C4'-P energy: -14.146 tors. eta vs tors. theta energy: -21.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -226.415160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.415160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.415160 (E_RNA) where: Base-Base interactions energy: -136.785 where: short stacking energy: -75.765 Base-Backbone interact. energy: -0.318 local terms energy: -89.312145 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -17.745 flat angles P-C4'-P energy: -12.334 tors. eta vs tors. theta energy: -17.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -222.215820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.215820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.215820 (E_RNA) where: Base-Base interactions energy: -127.218 where: short stacking energy: -75.177 Base-Backbone interact. energy: -0.108 local terms energy: -94.889466 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -16.737 flat angles P-C4'-P energy: -15.023 tors. eta vs tors. theta energy: -20.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -124.728047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.728047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.728047 (E_RNA) where: Base-Base interactions energy: -46.849 where: short stacking energy: -45.206 Base-Backbone interact. energy: -0.198 local terms energy: -77.681989 where: bonds (distance) C4'-P energy: -16.039 bonds (distance) P-C4' energy: -22.987 flat angles C4'-P-C4' energy: -19.870 flat angles P-C4'-P energy: -13.011 tors. eta vs tors. theta energy: -5.775 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: 6 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -118.063011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.063011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.063011 (E_RNA) where: Base-Base interactions energy: -44.415 where: short stacking energy: -28.281 Base-Backbone interact. energy: -0.184 local terms energy: -73.463901 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -20.518 flat angles C4'-P-C4' energy: -21.430 flat angles P-C4'-P energy: -12.188 tors. eta vs tors. theta energy: 1.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -108.539056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.539056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.539056 (E_RNA) where: Base-Base interactions energy: -36.511 where: short stacking energy: -31.724 Base-Backbone interact. energy: -0.919 local terms energy: -71.108651 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -19.712 flat angles C4'-P-C4' energy: -13.829 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -1.794 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: 10, replica: 2 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -114.578547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.578547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.578547 (E_RNA) where: Base-Base interactions energy: -39.112 where: short stacking energy: -33.484 Base-Backbone interact. energy: 0.322 local terms energy: -75.788942 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -20.836 flat angles P-C4'-P energy: -13.002 tors. eta vs tors. theta energy: 5.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -390.377147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.377147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.377147 (E_RNA) where: Base-Base interactions energy: -263.415 where: short stacking energy: -118.422 Base-Backbone interact. energy: -0.011 local terms energy: -126.952035 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -20.935 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -38.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -357.065691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.065691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.065691 (E_RNA) where: Base-Base interactions energy: -243.770 where: short stacking energy: -106.372 Base-Backbone interact. energy: -1.288 local terms energy: -112.007316 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -19.392 flat angles C4'-P-C4' energy: -22.562 flat angles P-C4'-P energy: -14.274 tors. eta vs tors. theta energy: -32.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -261.277558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.277558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.277558 (E_RNA) where: Base-Base interactions energy: -158.177 where: short stacking energy: -83.327 Base-Backbone interact. energy: 0.297 local terms energy: -103.397447 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -23.894 flat angles P-C4'-P energy: -12.361 tors. eta vs tors. theta energy: -15.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -237.046476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.046476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.046476 (E_RNA) where: Base-Base interactions energy: -135.292 where: short stacking energy: -75.116 Base-Backbone interact. energy: -0.048 local terms energy: -101.706638 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -23.033 flat angles C4'-P-C4' energy: -19.431 flat angles P-C4'-P energy: -15.581 tors. eta vs tors. theta energy: -17.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -227.451709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.451709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.451709 (E_RNA) where: Base-Base interactions energy: -132.754 where: short stacking energy: -71.681 Base-Backbone interact. energy: -0.538 local terms energy: -94.159247 where: bonds (distance) C4'-P energy: -17.723 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -20.337 flat angles P-C4'-P energy: -12.694 tors. eta vs tors. theta energy: -18.760 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: 3 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -201.361301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.361301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.361301 (E_RNA) where: Base-Base interactions energy: -111.989 where: short stacking energy: -57.250 Base-Backbone interact. energy: -1.306 local terms energy: -88.066242 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -21.126 flat angles P-C4'-P energy: -14.107 tors. eta vs tors. theta energy: -10.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -161.129121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.129121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.129121 (E_RNA) where: Base-Base interactions energy: -77.430 where: short stacking energy: -54.731 Base-Backbone interact. energy: -0.006 local terms energy: -83.693378 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -21.040 flat angles C4'-P-C4' energy: -19.191 flat angles P-C4'-P energy: -12.281 tors. eta vs tors. theta energy: -11.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -124.494769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.494769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.494769 (E_RNA) where: Base-Base interactions energy: -42.241 where: short stacking energy: -41.429 Base-Backbone interact. energy: -0.116 local terms energy: -82.138222 where: bonds (distance) C4'-P energy: -20.895 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -21.548 flat angles P-C4'-P energy: -14.255 tors. eta vs tors. theta energy: -5.173 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: 9, replica: 6 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -116.995688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.995688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.995688 (E_RNA) where: Base-Base interactions energy: -43.775 where: short stacking energy: -43.775 Base-Backbone interact. energy: 0.219 local terms energy: -73.438904 where: bonds (distance) C4'-P energy: -15.134 bonds (distance) P-C4' energy: -19.473 flat angles C4'-P-C4' energy: -21.364 flat angles P-C4'-P energy: -11.570 tors. eta vs tors. theta energy: -5.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -99.628152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.628152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.628152 (E_RNA) where: Base-Base interactions energy: -40.915 where: short stacking energy: -32.507 Base-Backbone interact. energy: 0.599 local terms energy: -59.312159 where: bonds (distance) C4'-P energy: -18.261 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -18.915 flat angles P-C4'-P energy: -6.810 tors. eta vs tors. theta energy: 1.976 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: 1, replica: 7 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -395.260755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.260755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.260755 (E_RNA) where: Base-Base interactions energy: -272.037 where: short stacking energy: -130.579 Base-Backbone interact. energy: -0.020 local terms energy: -123.203883 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -21.438 flat angles C4'-P-C4' energy: -24.785 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -36.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -355.336536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.336536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.336536 (E_RNA) where: Base-Base interactions energy: -240.584 where: short stacking energy: -93.096 Base-Backbone interact. energy: -0.163 local terms energy: -114.588990 where: bonds (distance) C4'-P energy: -18.588 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -22.408 flat angles P-C4'-P energy: -14.274 tors. eta vs tors. theta energy: -32.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -284.068672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.068672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.068672 (E_RNA) where: Base-Base interactions energy: -175.378 where: short stacking energy: -107.841 Base-Backbone interact. energy: -0.973 local terms energy: -107.717981 where: bonds (distance) C4'-P energy: -19.486 bonds (distance) P-C4' energy: -20.520 flat angles C4'-P-C4' energy: -24.532 flat angles P-C4'-P energy: -13.437 tors. eta vs tors. theta energy: -29.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -247.069511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.069511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.069511 (E_RNA) where: Base-Base interactions energy: -148.380 where: short stacking energy: -86.254 Base-Backbone interact. energy: -0.130 local terms energy: -98.559185 where: bonds (distance) C4'-P energy: -16.369 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -19.589 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -21.411 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: 5, replica: 9 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -254.035014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.035014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.035014 (E_RNA) where: Base-Base interactions energy: -157.022 where: short stacking energy: -72.493 Base-Backbone interact. energy: -0.444 local terms energy: -96.569246 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -21.024 flat angles C4'-P-C4' energy: -22.117 flat angles P-C4'-P energy: -11.407 tors. eta vs tors. theta energy: -20.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -195.325918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.325918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.325918 (E_RNA) where: Base-Base interactions energy: -111.701 where: short stacking energy: -67.543 Base-Backbone interact. energy: 2.775 local terms energy: -86.400048 where: bonds (distance) C4'-P energy: -19.401 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -19.020 flat angles P-C4'-P energy: -11.309 tors. eta vs tors. theta energy: -14.247 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: 10 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -130.448962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.448962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.448962 (E_RNA) where: Base-Base interactions energy: -55.762 where: short stacking energy: -38.534 Base-Backbone interact. energy: -0.434 local terms energy: -74.252767 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -15.704 flat angles P-C4'-P energy: -9.795 tors. eta vs tors. theta energy: -1.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -118.296962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.296962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.296962 (E_RNA) where: Base-Base interactions energy: -47.365 where: short stacking energy: -38.258 Base-Backbone interact. energy: -0.727 local terms energy: -70.205077 where: bonds (distance) C4'-P energy: -19.686 bonds (distance) P-C4' energy: -17.567 flat angles C4'-P-C4' energy: -14.854 flat angles P-C4'-P energy: -15.533 tors. eta vs tors. theta energy: -2.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -117.749660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.749660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.749660 (E_RNA) where: Base-Base interactions energy: -46.102 where: short stacking energy: -34.419 Base-Backbone interact. energy: -0.196 local terms energy: -71.452637 where: bonds (distance) C4'-P energy: -14.572 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -18.006 flat angles P-C4'-P energy: -10.018 tors. eta vs tors. theta energy: -4.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -98.429721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.429721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.429721 (E_RNA) where: Base-Base interactions energy: -28.332 where: short stacking energy: -25.466 Base-Backbone interact. energy: -0.222 local terms energy: -69.875805 where: bonds (distance) C4'-P energy: -17.363 bonds (distance) P-C4' energy: -18.628 flat angles C4'-P-C4' energy: -19.406 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: 0.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -393.615147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.615147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.615147 (E_RNA) where: Base-Base interactions energy: -271.481 where: short stacking energy: -125.087 Base-Backbone interact. energy: -0.041 local terms energy: -122.092478 where: bonds (distance) C4'-P energy: -10.265 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -37.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -355.408599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.408599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.408599 (E_RNA) where: Base-Base interactions energy: -242.116 where: short stacking energy: -100.554 Base-Backbone interact. energy: -0.147 local terms energy: -113.146341 where: bonds (distance) C4'-P energy: -19.650 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -23.853 flat angles P-C4'-P energy: -13.809 tors. eta vs tors. theta energy: -31.992 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: 29 Temperature: 1.000000 Total energy: -292.124823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.124823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.124823 (E_RNA) where: Base-Base interactions energy: -188.335 where: short stacking energy: -96.650 Base-Backbone interact. energy: -0.076 local terms energy: -103.713934 where: bonds (distance) C4'-P energy: -18.591 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -25.777 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -22.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -279.922384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.922384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.922384 (E_RNA) where: Base-Base interactions energy: -184.878 where: short stacking energy: -77.652 Base-Backbone interact. energy: -0.063 local terms energy: -94.981830 where: bonds (distance) C4'-P energy: -19.793 bonds (distance) P-C4' energy: -15.256 flat angles C4'-P-C4' energy: -21.785 flat angles P-C4'-P energy: -14.481 tors. eta vs tors. theta energy: -23.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -218.695228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.695228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.695228 (E_RNA) where: Base-Base interactions energy: -125.886 where: short stacking energy: -61.492 Base-Backbone interact. energy: 0.318 local terms energy: -93.127426 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -14.286 flat angles P-C4'-P energy: -15.049 tors. eta vs tors. theta energy: -17.225 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: 3 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -203.400804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.400804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.400804 (E_RNA) where: Base-Base interactions energy: -107.788 where: short stacking energy: -55.536 Base-Backbone interact. energy: 0.402 local terms energy: -96.014899 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -24.611 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -14.750 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: 7, replica: 10 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -135.045777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.045777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.045777 (E_RNA) where: Base-Base interactions energy: -52.565 where: short stacking energy: -41.076 Base-Backbone interact. energy: -0.142 local terms energy: -82.338724 where: bonds (distance) C4'-P energy: -21.455 bonds (distance) P-C4' energy: -19.483 flat angles C4'-P-C4' energy: -20.338 flat angles P-C4'-P energy: -14.014 tors. eta vs tors. theta energy: -7.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -130.704264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.704264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.704264 (E_RNA) where: Base-Base interactions energy: -54.185 where: short stacking energy: -36.635 Base-Backbone interact. energy: -0.278 local terms energy: -76.241527 where: bonds (distance) C4'-P energy: -14.536 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -20.972 flat angles P-C4'-P energy: -15.302 tors. eta vs tors. theta energy: -4.797 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: 9, replica: 2 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -105.649237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.649237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.649237 (E_RNA) where: Base-Base interactions energy: -30.121 where: short stacking energy: -30.121 Base-Backbone interact. energy: 0.088 local terms energy: -75.616983 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -19.891 flat angles P-C4'-P energy: -11.900 tors. eta vs tors. theta energy: 2.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -117.677520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.677520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.677520 (E_RNA) where: Base-Base interactions energy: -46.326 where: short stacking energy: -35.238 Base-Backbone interact. energy: -0.502 local terms energy: -70.849329 where: bonds (distance) C4'-P energy: -18.405 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -7.211 flat angles P-C4'-P energy: -12.605 tors. eta vs tors. theta energy: -7.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -369.765098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.765098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.765098 (E_RNA) where: Base-Base interactions energy: -252.552 where: short stacking energy: -99.193 Base-Backbone interact. energy: -0.843 local terms energy: -116.370336 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -20.661 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -32.575 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: 2, replica: 7 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -402.497609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.497609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.497609 (E_RNA) where: Base-Base interactions energy: -266.350 where: short stacking energy: -119.767 Base-Backbone interact. energy: -0.178 local terms energy: -135.969204 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -36.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -308.875417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.875417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.875417 (E_RNA) where: Base-Base interactions energy: -208.457 where: short stacking energy: -95.119 Base-Backbone interact. energy: -0.069 local terms energy: -100.349268 where: bonds (distance) C4'-P energy: -16.011 bonds (distance) P-C4' energy: -18.110 flat angles C4'-P-C4' energy: -25.833 flat angles P-C4'-P energy: -14.908 tors. eta vs tors. theta energy: -25.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -271.563060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.563060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.563060 (E_RNA) where: Base-Base interactions energy: -168.485 where: short stacking energy: -81.419 Base-Backbone interact. energy: -0.716 local terms energy: -102.362059 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -22.230 flat angles P-C4'-P energy: -13.124 tors. eta vs tors. theta energy: -21.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -224.245078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.245078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.245078 (E_RNA) where: Base-Base interactions energy: -132.888 where: short stacking energy: -88.267 Base-Backbone interact. energy: -0.514 local terms energy: -90.842769 where: bonds (distance) C4'-P energy: -14.291 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -21.620 flat angles P-C4'-P energy: -11.151 tors. eta vs tors. theta energy: -21.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -205.366999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.366999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.366999 (E_RNA) where: Base-Base interactions energy: -126.933 where: short stacking energy: -64.998 Base-Backbone interact. energy: -0.501 local terms energy: -77.932331 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -17.224 flat angles P-C4'-P energy: -4.847 tors. eta vs tors. theta energy: -9.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -140.691764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.691764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.691764 (E_RNA) where: Base-Base interactions energy: -62.229 where: short stacking energy: -39.702 Base-Backbone interact. energy: -0.386 local terms energy: -78.077185 where: bonds (distance) C4'-P energy: -16.700 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -15.494 flat angles P-C4'-P energy: -9.918 tors. eta vs tors. theta energy: -9.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -126.074743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.074743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.074743 (E_RNA) where: Base-Base interactions energy: -39.972 where: short stacking energy: -36.524 Base-Backbone interact. energy: -0.136 local terms energy: -85.967178 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -15.470 flat angles P-C4'-P energy: -14.413 tors. eta vs tors. theta energy: -7.034 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: 6 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -115.057077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.057077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.057077 (E_RNA) where: Base-Base interactions energy: -38.050 where: short stacking energy: -28.271 Base-Backbone interact. energy: -0.715 local terms energy: -76.292291 where: bonds (distance) C4'-P energy: -18.690 bonds (distance) P-C4' energy: -19.772 flat angles C4'-P-C4' energy: -16.305 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -4.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -118.527576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.527576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.527576 (E_RNA) where: Base-Base interactions energy: -36.702 where: short stacking energy: -26.659 Base-Backbone interact. energy: -0.606 local terms energy: -81.220040 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -20.975 flat angles P-C4'-P energy: -11.505 tors. eta vs tors. theta energy: -5.050 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: 5 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -359.715959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.715959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.715959 (E_RNA) where: Base-Base interactions energy: -246.665 where: short stacking energy: -105.733 Base-Backbone interact. energy: -0.149 local terms energy: -112.901337 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -21.993 flat angles P-C4'-P energy: -12.802 tors. eta vs tors. theta energy: -34.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -392.214619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.214619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.214619 (E_RNA) where: Base-Base interactions energy: -268.725 where: short stacking energy: -120.587 Base-Backbone interact. energy: -2.232 local terms energy: -121.258121 where: bonds (distance) C4'-P energy: -17.231 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -37.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -323.686829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.686829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.686829 (E_RNA) where: Base-Base interactions energy: -203.036 where: short stacking energy: -100.072 Base-Backbone interact. energy: -0.015 local terms energy: -120.635372 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -23.872 flat angles P-C4'-P energy: -15.649 tors. eta vs tors. theta energy: -33.818 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: 4, replica: 8 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -245.317061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.317061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.317061 (E_RNA) where: Base-Base interactions energy: -143.037 where: short stacking energy: -78.258 Base-Backbone interact. energy: 0.051 local terms energy: -102.331736 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -19.350 flat angles P-C4'-P energy: -15.669 tors. eta vs tors. theta energy: -20.432 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: 1 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -233.171067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.171067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.171067 (E_RNA) where: Base-Base interactions energy: -145.954 where: short stacking energy: -74.735 Base-Backbone interact. energy: -0.401 local terms energy: -86.815936 where: bonds (distance) C4'-P energy: -14.881 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -17.137 flat angles P-C4'-P energy: -11.432 tors. eta vs tors. theta energy: -18.464 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: 3 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -195.892526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.892526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.892526 (E_RNA) where: Base-Base interactions energy: -115.249 where: short stacking energy: -62.544 Base-Backbone interact. energy: -1.895 local terms energy: -78.748630 where: bonds (distance) C4'-P energy: -15.500 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -17.058 flat angles P-C4'-P energy: -9.698 tors. eta vs tors. theta energy: -14.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -131.644324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.644324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.644324 (E_RNA) where: Base-Base interactions energy: -41.478 where: short stacking energy: -41.211 Base-Backbone interact. energy: 1.195 local terms energy: -91.361233 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -23.457 flat angles P-C4'-P energy: -14.440 tors. eta vs tors. theta energy: -3.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -107.595509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.595509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.595509 (E_RNA) where: Base-Base interactions energy: -45.758 where: short stacking energy: -39.345 Base-Backbone interact. energy: 0.584 local terms energy: -62.421286 where: bonds (distance) C4'-P energy: -17.670 bonds (distance) P-C4' energy: -21.104 flat angles C4'-P-C4' energy: -15.639 flat angles P-C4'-P energy: -5.330 tors. eta vs tors. theta energy: -2.679 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: 9, replica: 10 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -118.338073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.338073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.338073 (E_RNA) where: Base-Base interactions energy: -40.620 where: short stacking energy: -37.641 Base-Backbone interact. energy: 0.180 local terms energy: -77.898318 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -19.367 flat angles P-C4'-P energy: -14.873 tors. eta vs tors. theta energy: 0.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -103.356458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.356458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.356458 (E_RNA) where: Base-Base interactions energy: -47.141 where: short stacking energy: -46.671 Base-Backbone interact. energy: -0.645 local terms energy: -55.570356 where: bonds (distance) C4'-P energy: -16.555 bonds (distance) P-C4' energy: -17.325 flat angles C4'-P-C4' energy: -12.847 flat angles P-C4'-P energy: -4.592 tors. eta vs tors. theta energy: -4.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -395.085245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.085245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.085245 (E_RNA) where: Base-Base interactions energy: -269.323 where: short stacking energy: -126.717 Base-Backbone interact. energy: -0.753 local terms energy: -125.009782 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -23.373 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -35.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -363.382445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.382445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.382445 (E_RNA) where: Base-Base interactions energy: -242.187 where: short stacking energy: -97.670 Base-Backbone interact. energy: -0.442 local terms energy: -120.753595 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -31.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -313.374789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.374789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.374789 (E_RNA) where: Base-Base interactions energy: -193.729 where: short stacking energy: -90.851 Base-Backbone interact. energy: -0.231 local terms energy: -119.414554 where: bonds (distance) C4'-P energy: -19.307 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -25.062 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -31.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -251.167835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.167835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.167835 (E_RNA) where: Base-Base interactions energy: -147.631 where: short stacking energy: -73.391 Base-Backbone interact. energy: -0.162 local terms energy: -103.375077 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -17.515 flat angles P-C4'-P energy: -15.708 tors. eta vs tors. theta energy: -23.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -234.429419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.429419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.429419 (E_RNA) where: Base-Base interactions energy: -137.386 where: short stacking energy: -76.359 Base-Backbone interact. energy: -0.267 local terms energy: -96.776073 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -10.350 tors. eta vs tors. theta energy: -17.857 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: 1 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -235.305147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.305147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.305147 (E_RNA) where: Base-Base interactions energy: -147.019 where: short stacking energy: -70.456 Base-Backbone interact. energy: -0.299 local terms energy: -87.987377 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -19.315 flat angles C4'-P-C4' energy: -19.523 flat angles P-C4'-P energy: -8.708 tors. eta vs tors. theta energy: -16.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -142.003380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.003380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.003380 (E_RNA) where: Base-Base interactions energy: -75.925 where: short stacking energy: -52.014 Base-Backbone interact. energy: 2.910 local terms energy: -68.988367 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -16.324 flat angles C4'-P-C4' energy: -21.082 flat angles P-C4'-P energy: -8.741 tors. eta vs tors. theta energy: -1.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -121.917079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.917079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.917079 (E_RNA) where: Base-Base interactions energy: -43.775 where: short stacking energy: -39.851 Base-Backbone interact. energy: 0.092 local terms energy: -78.233398 where: bonds (distance) C4'-P energy: -17.943 bonds (distance) P-C4' energy: -17.963 flat angles C4'-P-C4' energy: -23.085 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -3.042 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: 2 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -135.711548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.711548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.711548 (E_RNA) where: Base-Base interactions energy: -49.119 where: short stacking energy: -41.508 Base-Backbone interact. energy: -0.290 local terms energy: -86.302363 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -21.015 flat angles P-C4'-P energy: -14.303 tors. eta vs tors. theta energy: -2.719 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: 10, replica: 10 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -101.973031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.973031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.973031 (E_RNA) where: Base-Base interactions energy: -46.425 where: short stacking energy: -39.389 Base-Backbone interact. energy: 1.846 local terms energy: -57.393839 where: bonds (distance) C4'-P energy: -19.820 bonds (distance) P-C4' energy: -16.169 flat angles C4'-P-C4' energy: -10.786 flat angles P-C4'-P energy: -10.510 tors. eta vs tors. theta energy: -0.108 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: 33 Temperature: 0.900000 Total energy: -393.265423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.265423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.265423 (E_RNA) where: Base-Base interactions energy: -265.123 where: short stacking energy: -124.359 Base-Backbone interact. energy: 0.208 local terms energy: -128.350699 where: bonds (distance) C4'-P energy: -19.466 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -25.994 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -36.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -342.205270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.205270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.205270 (E_RNA) where: Base-Base interactions energy: -226.827 where: short stacking energy: -93.527 Base-Backbone interact. energy: -0.287 local terms energy: -115.091440 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -26.231 flat angles P-C4'-P energy: -15.069 tors. eta vs tors. theta energy: -32.047 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: 3, replica: 9 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -310.040853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.040853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.040853 (E_RNA) where: Base-Base interactions energy: -200.520 where: short stacking energy: -95.497 Base-Backbone interact. energy: -0.860 local terms energy: -108.661681 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -21.895 flat angles P-C4'-P energy: -16.124 tors. eta vs tors. theta energy: -30.202 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: 4, replica: 8 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -238.234428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.234428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.234428 (E_RNA) where: Base-Base interactions energy: -147.608 where: short stacking energy: -75.976 Base-Backbone interact. energy: -0.242 local terms energy: -90.384882 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -21.035 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: -15.575 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: 5, replica: 3 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -263.440001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.440001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.440001 (E_RNA) where: Base-Base interactions energy: -159.642 where: short stacking energy: -71.394 Base-Backbone interact. energy: -1.332 local terms energy: -102.466296 where: bonds (distance) C4'-P energy: -16.190 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -24.444 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -22.095 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: 6, replica: 1 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -222.487573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.487573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.487573 (E_RNA) where: Base-Base interactions energy: -130.804 where: short stacking energy: -74.328 Base-Backbone interact. energy: -1.066 local terms energy: -90.617313 where: bonds (distance) C4'-P energy: -20.254 bonds (distance) P-C4' energy: -17.281 flat angles C4'-P-C4' energy: -21.589 flat angles P-C4'-P energy: -10.522 tors. eta vs tors. theta energy: -20.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -165.681580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.681580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.681580 (E_RNA) where: Base-Base interactions energy: -84.967 where: short stacking energy: -51.376 Base-Backbone interact. energy: -0.298 local terms energy: -80.417351 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -19.004 flat angles C4'-P-C4' energy: -19.689 flat angles P-C4'-P energy: -11.549 tors. eta vs tors. theta energy: -7.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -133.630299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.630299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.630299 (E_RNA) where: Base-Base interactions energy: -48.799 where: short stacking energy: -45.502 Base-Backbone interact. energy: -0.260 local terms energy: -84.570997 where: bonds (distance) C4'-P energy: -18.033 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -22.226 flat angles P-C4'-P energy: -14.443 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -120.472871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.472871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.472871 (E_RNA) where: Base-Base interactions energy: -53.136 where: short stacking energy: -31.586 Base-Backbone interact. energy: -0.389 local terms energy: -66.947980 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -16.471 flat angles C4'-P-C4' energy: -17.700 flat angles P-C4'-P energy: -7.777 tors. eta vs tors. theta energy: -0.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -104.879660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.879660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.879660 (E_RNA) where: Base-Base interactions energy: -44.040 where: short stacking energy: -29.992 Base-Backbone interact. energy: -0.606 local terms energy: -60.233604 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -13.543 flat angles P-C4'-P energy: -5.902 tors. eta vs tors. theta energy: 4.665 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: 7 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -386.583631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.583631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.583631 (E_RNA) where: Base-Base interactions energy: -259.767 where: short stacking energy: -118.421 Base-Backbone interact. energy: -0.983 local terms energy: -125.833691 where: bonds (distance) C4'-P energy: -20.159 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -34.446 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: 5 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -337.764780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.764780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.764780 (E_RNA) where: Base-Base interactions energy: -233.292 where: short stacking energy: -101.967 Base-Backbone interact. energy: -0.820 local terms energy: -103.653079 where: bonds (distance) C4'-P energy: -15.447 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -19.515 flat angles P-C4'-P energy: -17.290 tors. eta vs tors. theta energy: -31.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -307.635227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.635227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.635227 (E_RNA) where: Base-Base interactions energy: -194.140 where: short stacking energy: -87.985 Base-Backbone interact. energy: -0.038 local terms energy: -113.456297 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -20.325 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -30.280 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: 34 Temperature: 1.050000 Total energy: -236.655651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.655651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.655651 (E_RNA) where: Base-Base interactions energy: -128.793 where: short stacking energy: -68.772 Base-Backbone interact. energy: -0.181 local terms energy: -107.682504 where: bonds (distance) C4'-P energy: -25.095 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -21.909 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: -18.757 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: 3 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -245.144660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.144660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.144660 (E_RNA) where: Base-Base interactions energy: -143.597 where: short stacking energy: -68.603 Base-Backbone interact. energy: -0.056 local terms energy: -101.491589 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -21.506 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -21.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -205.321927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.321927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.321927 (E_RNA) where: Base-Base interactions energy: -112.774 where: short stacking energy: -53.676 Base-Backbone interact. energy: 0.504 local terms energy: -93.052076 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -20.655 flat angles C4'-P-C4' energy: -23.429 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -11.864 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: 7, replica: 2 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -125.364460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.364460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.364460 (E_RNA) where: Base-Base interactions energy: -54.776 where: short stacking energy: -42.279 Base-Backbone interact. energy: 0.654 local terms energy: -71.242824 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -19.706 flat angles P-C4'-P energy: -8.885 tors. eta vs tors. theta energy: -2.823 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: 4 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -124.118304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.118304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.118304 (E_RNA) where: Base-Base interactions energy: -53.070 where: short stacking energy: -46.481 Base-Backbone interact. energy: -0.729 local terms energy: -70.318900 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -22.773 flat angles P-C4'-P energy: -7.238 tors. eta vs tors. theta energy: -0.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -122.260923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.260923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.260923 (E_RNA) where: Base-Base interactions energy: -46.564 where: short stacking energy: -37.210 Base-Backbone interact. energy: -0.130 local terms energy: -75.566694 where: bonds (distance) C4'-P energy: -16.355 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -22.397 flat angles P-C4'-P energy: -10.917 tors. eta vs tors. theta energy: -2.960 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: 10, replica: 6 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -111.293159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.293159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.293159 (E_RNA) where: Base-Base interactions energy: -50.364 where: short stacking energy: -47.922 Base-Backbone interact. energy: -0.490 local terms energy: -60.438995 where: bonds (distance) C4'-P energy: -18.090 bonds (distance) P-C4' energy: -18.170 flat angles C4'-P-C4' energy: -20.692 flat angles P-C4'-P energy: 1.486 tors. eta vs tors. theta energy: -4.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -397.288515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.288515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.288515 (E_RNA) where: Base-Base interactions energy: -274.910 where: short stacking energy: -121.105 Base-Backbone interact. energy: -0.578 local terms energy: -121.799680 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -18.920 flat angles C4'-P-C4' energy: -22.079 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -37.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -338.912504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.912504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.912504 (E_RNA) where: Base-Base interactions energy: -223.386 where: short stacking energy: -88.388 Base-Backbone interact. energy: -0.185 local terms energy: -115.341601 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -28.343 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: 9 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -322.309838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.309838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.309838 (E_RNA) where: Base-Base interactions energy: -207.390 where: short stacking energy: -109.299 Base-Backbone interact. energy: -0.003 local terms energy: -114.916314 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -24.936 flat angles P-C4'-P energy: -16.533 tors. eta vs tors. theta energy: -32.868 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: 4, replica: 3 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -249.258129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.258129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.258129 (E_RNA) where: Base-Base interactions energy: -145.099 where: short stacking energy: -65.855 Base-Backbone interact. energy: -0.023 local terms energy: -104.135761 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -21.776 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -18.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -213.527310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.527310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.527310 (E_RNA) where: Base-Base interactions energy: -120.084 where: short stacking energy: -56.537 Base-Backbone interact. energy: -0.294 local terms energy: -93.149154 where: bonds (distance) C4'-P energy: -19.693 bonds (distance) P-C4' energy: -19.638 flat angles C4'-P-C4' energy: -19.640 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -16.426 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: 6, replica: 1 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -191.900865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.900865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.900865 (E_RNA) where: Base-Base interactions energy: -115.281 where: short stacking energy: -60.284 Base-Backbone interact. energy: -0.683 local terms energy: -75.936618 where: bonds (distance) C4'-P energy: -12.443 bonds (distance) P-C4' energy: -20.042 flat angles C4'-P-C4' energy: -18.310 flat angles P-C4'-P energy: -10.541 tors. eta vs tors. theta energy: -14.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -130.169417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.169417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.169417 (E_RNA) where: Base-Base interactions energy: -54.945 where: short stacking energy: -32.184 Base-Backbone interact. energy: -0.321 local terms energy: -74.903295 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -17.538 flat angles P-C4'-P energy: -13.494 tors. eta vs tors. theta energy: 3.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -129.876920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.876920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.876920 (E_RNA) where: Base-Base interactions energy: -52.603 where: short stacking energy: -45.948 Base-Backbone interact. energy: -0.363 local terms energy: -76.910988 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -21.460 flat angles C4'-P-C4' energy: -17.913 flat angles P-C4'-P energy: -14.871 tors. eta vs tors. theta energy: -0.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -107.015819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.015819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.015819 (E_RNA) where: Base-Base interactions energy: -37.325 where: short stacking energy: -36.854 Base-Backbone interact. energy: 0.530 local terms energy: -70.219977 where: bonds (distance) C4'-P energy: -17.213 bonds (distance) P-C4' energy: -20.706 flat angles C4'-P-C4' energy: -15.144 flat angles P-C4'-P energy: -14.951 tors. eta vs tors. theta energy: -2.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -97.715931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.715931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.715931 (E_RNA) where: Base-Base interactions energy: -29.825 where: short stacking energy: -23.377 Base-Backbone interact. energy: -0.242 local terms energy: -67.648571 where: bonds (distance) C4'-P energy: -14.629 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -14.733 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: -0.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -388.329275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.329275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.329275 (E_RNA) where: Base-Base interactions energy: -266.675 where: short stacking energy: -119.694 Base-Backbone interact. energy: -0.004 local terms energy: -121.649680 where: bonds (distance) C4'-P energy: -17.938 bonds (distance) P-C4' energy: -21.062 flat angles C4'-P-C4' energy: -24.184 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -38.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -338.952653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.952653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.952653 (E_RNA) where: Base-Base interactions energy: -227.266 where: short stacking energy: -94.448 Base-Backbone interact. energy: -0.288 local terms energy: -111.398661 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -19.529 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -11.729 tors. eta vs tors. theta energy: -30.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -310.825732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.825732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.825732 (E_RNA) where: Base-Base interactions energy: -191.266 where: short stacking energy: -101.860 Base-Backbone interact. energy: -0.009 local terms energy: -119.550923 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -25.163 flat angles P-C4'-P energy: -15.362 tors. eta vs tors. theta energy: -33.326 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: 3 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -230.736538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.736538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.736538 (E_RNA) where: Base-Base interactions energy: -143.465 where: short stacking energy: -75.987 Base-Backbone interact. energy: -0.343 local terms energy: -86.928786 where: bonds (distance) C4'-P energy: -16.480 bonds (distance) P-C4' energy: -20.248 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -6.379 tors. eta vs tors. theta energy: -17.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -227.922521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.922521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.922521 (E_RNA) where: Base-Base interactions energy: -124.818 where: short stacking energy: -78.572 Base-Backbone interact. energy: -0.035 local terms energy: -103.069921 where: bonds (distance) C4'-P energy: -18.239 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -27.915 flat angles P-C4'-P energy: -13.229 tors. eta vs tors. theta energy: -22.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -209.477231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.477231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.477231 (E_RNA) where: Base-Base interactions energy: -110.168 where: short stacking energy: -69.526 Base-Backbone interact. energy: -1.152 local terms energy: -98.157844 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -17.319 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -20.675 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: 2 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -130.444340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.444340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.444340 (E_RNA) where: Base-Base interactions energy: -41.451 where: short stacking energy: -34.951 Base-Backbone interact. energy: -0.658 local terms energy: -88.335180 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -24.834 flat angles P-C4'-P energy: -10.375 tors. eta vs tors. theta energy: -4.745 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: 10 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -129.710348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.710348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.710348 (E_RNA) where: Base-Base interactions energy: -51.919 where: short stacking energy: -36.528 Base-Backbone interact. energy: -0.340 local terms energy: -77.451938 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -16.657 flat angles P-C4'-P energy: -10.359 tors. eta vs tors. theta energy: -2.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -131.858489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.858489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.858489 (E_RNA) where: Base-Base interactions energy: -55.714 where: short stacking energy: -48.252 Base-Backbone interact. energy: -0.789 local terms energy: -75.355191 where: bonds (distance) C4'-P energy: -15.824 bonds (distance) P-C4' energy: -20.956 flat angles C4'-P-C4' energy: -15.730 flat angles P-C4'-P energy: -15.263 tors. eta vs tors. theta energy: -7.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -106.023923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.023923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.023923 (E_RNA) where: Base-Base interactions energy: -37.275 where: short stacking energy: -38.191 Base-Backbone interact. energy: -0.441 local terms energy: -68.308730 where: bonds (distance) C4'-P energy: -18.545 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -10.568 flat angles P-C4'-P energy: -11.364 tors. eta vs tors. theta energy: -4.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -389.662975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.662975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.662975 (E_RNA) where: Base-Base interactions energy: -264.785 where: short stacking energy: -116.894 Base-Backbone interact. energy: 0.450 local terms energy: -125.327800 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -22.184 flat angles C4'-P-C4' energy: -24.362 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -36.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -334.745943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.745943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.745943 (E_RNA) where: Base-Base interactions energy: -220.915 where: short stacking energy: -103.266 Base-Backbone interact. energy: -0.119 local terms energy: -113.711749 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: -30.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -346.259608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.259608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.259608 (E_RNA) where: Base-Base interactions energy: -228.736 where: short stacking energy: -98.655 Base-Backbone interact. energy: -0.189 local terms energy: -117.334787 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -23.717 flat angles P-C4'-P energy: -13.859 tors. eta vs tors. theta energy: -30.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -237.433542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.433542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.433542 (E_RNA) where: Base-Base interactions energy: -142.499 where: short stacking energy: -73.999 Base-Backbone interact. energy: -0.328 local terms energy: -94.606192 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -15.423 flat angles P-C4'-P energy: -10.758 tors. eta vs tors. theta energy: -18.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -255.752146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.752146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.752146 (E_RNA) where: Base-Base interactions energy: -149.991 where: short stacking energy: -81.613 Base-Backbone interact. energy: -0.052 local terms energy: -105.709234 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -19.038 flat angles P-C4'-P energy: -8.857 tors. eta vs tors. theta energy: -27.675 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: 37 Temperature: 1.150000 Total energy: -215.207358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.207358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.207358 (E_RNA) where: Base-Base interactions energy: -126.298 where: short stacking energy: -68.719 Base-Backbone interact. energy: 2.016 local terms energy: -90.925542 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -21.156 flat angles C4'-P-C4' energy: -22.300 flat angles P-C4'-P energy: -8.198 tors. eta vs tors. theta energy: -19.504 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: 2 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -133.252495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.252495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.252495 (E_RNA) where: Base-Base interactions energy: -50.058 where: short stacking energy: -48.032 Base-Backbone interact. energy: 0.152 local terms energy: -83.346328 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -18.214 flat angles C4'-P-C4' energy: -23.493 flat angles P-C4'-P energy: -9.163 tors. eta vs tors. theta energy: -8.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -123.330135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.330135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.330135 (E_RNA) where: Base-Base interactions energy: -33.769 where: short stacking energy: -31.994 Base-Backbone interact. energy: -0.132 local terms energy: -89.429330 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -22.811 flat angles P-C4'-P energy: -12.920 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: 37 Temperature: 1.300000 Total energy: -121.551635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.551635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.551635 (E_RNA) where: Base-Base interactions energy: -53.465 where: short stacking energy: -35.292 Base-Backbone interact. energy: 0.076 local terms energy: -68.162788 where: bonds (distance) C4'-P energy: -17.093 bonds (distance) P-C4' energy: -17.813 flat angles C4'-P-C4' energy: -24.215 flat angles P-C4'-P energy: -4.340 tors. eta vs tors. theta energy: -4.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -103.324831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.324831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.324831 (E_RNA) where: Base-Base interactions energy: -30.565 where: short stacking energy: -29.738 Base-Backbone interact. energy: -0.584 local terms energy: -72.175363 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -19.850 flat angles C4'-P-C4' energy: -20.948 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: 3.238 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: 38 Temperature: 0.900000 Total energy: -392.082193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.082193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.082193 (E_RNA) where: Base-Base interactions energy: -260.632 where: short stacking energy: -120.572 Base-Backbone interact. energy: -0.504 local terms energy: -130.946210 where: bonds (distance) C4'-P energy: -25.119 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -26.181 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -36.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -338.725890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.725890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.725890 (E_RNA) where: Base-Base interactions energy: -220.810 where: short stacking energy: -116.441 Base-Backbone interact. energy: -0.474 local terms energy: -117.441410 where: bonds (distance) C4'-P energy: -18.473 bonds (distance) P-C4' energy: -21.604 flat angles C4'-P-C4' energy: -24.890 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: -35.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -348.926463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.926463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.926463 (E_RNA) where: Base-Base interactions energy: -228.715 where: short stacking energy: -95.630 Base-Backbone interact. energy: -0.050 local terms energy: -120.162277 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -23.568 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -33.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -212.401561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.401561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.401561 (E_RNA) where: Base-Base interactions energy: -118.190 where: short stacking energy: -68.307 Base-Backbone interact. energy: 0.059 local terms energy: -94.269998 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -22.431 flat angles P-C4'-P energy: -12.711 tors. eta vs tors. theta energy: -11.398 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: 1 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -259.497767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.497767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.497767 (E_RNA) where: Base-Base interactions energy: -154.824 where: short stacking energy: -72.714 Base-Backbone interact. energy: -0.257 local terms energy: -104.416410 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -25.436 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -18.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -219.815437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.815437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.815437 (E_RNA) where: Base-Base interactions energy: -115.473 where: short stacking energy: -62.626 Base-Backbone interact. energy: 0.574 local terms energy: -104.916270 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -25.574 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: -15.943 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: 7, replica: 6 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -126.718674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.718674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.718674 (E_RNA) where: Base-Base interactions energy: -47.797 where: short stacking energy: -47.797 Base-Backbone interact. energy: -0.070 local terms energy: -78.852267 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -19.099 flat angles P-C4'-P energy: -6.738 tors. eta vs tors. theta energy: -9.531 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: 8, replica: 2 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -132.011536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.011536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.011536 (E_RNA) where: Base-Base interactions energy: -54.151 where: short stacking energy: -46.079 Base-Backbone interact. energy: -0.336 local terms energy: -77.524014 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -12.572 flat angles P-C4'-P energy: -11.269 tors. eta vs tors. theta energy: -9.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -102.590480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.590480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.590480 (E_RNA) where: Base-Base interactions energy: -39.410 where: short stacking energy: -31.803 Base-Backbone interact. energy: -0.939 local terms energy: -62.241834 where: bonds (distance) C4'-P energy: -14.415 bonds (distance) P-C4' energy: -17.238 flat angles C4'-P-C4' energy: -19.803 flat angles P-C4'-P energy: -10.077 tors. eta vs tors. theta energy: -0.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -122.489372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.489372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.489372 (E_RNA) where: Base-Base interactions energy: -49.379 where: short stacking energy: -34.466 Base-Backbone interact. energy: 0.279 local terms energy: -73.388721 where: bonds (distance) C4'-P energy: -17.172 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -17.088 flat angles P-C4'-P energy: -16.892 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: 1, replica: 7 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -385.956968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.956968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.956968 (E_RNA) where: Base-Base interactions energy: -262.486 where: short stacking energy: -121.937 Base-Backbone interact. energy: -0.048 local terms energy: -123.423173 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -18.103 flat angles C4'-P-C4' energy: -25.840 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -33.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -361.261302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.261302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.261302 (E_RNA) where: Base-Base interactions energy: -243.199 where: short stacking energy: -102.687 Base-Backbone interact. energy: -0.294 local terms energy: -117.768622 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -20.868 flat angles C4'-P-C4' energy: -24.556 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -34.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -323.212062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.212062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.212062 (E_RNA) where: Base-Base interactions energy: -211.068 where: short stacking energy: -98.384 Base-Backbone interact. energy: -0.009 local terms energy: -112.134641 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -20.517 flat angles P-C4'-P energy: -10.517 tors. eta vs tors. theta energy: -33.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -252.939790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.939790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.939790 (E_RNA) where: Base-Base interactions energy: -142.616 where: short stacking energy: -88.581 Base-Backbone interact. energy: -0.245 local terms energy: -110.078578 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -25.297 flat angles P-C4'-P energy: -10.240 tors. eta vs tors. theta energy: -24.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -208.747385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.747385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.747385 (E_RNA) where: Base-Base interactions energy: -111.880 where: short stacking energy: -72.948 Base-Backbone interact. energy: -0.122 local terms energy: -96.745275 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -19.590 flat angles P-C4'-P energy: -15.040 tors. eta vs tors. theta energy: -15.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -203.949853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.949853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.949853 (E_RNA) where: Base-Base interactions energy: -128.020 where: short stacking energy: -60.085 Base-Backbone interact. energy: -0.270 local terms energy: -75.659374 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -20.342 flat angles C4'-P-C4' energy: -17.882 flat angles P-C4'-P energy: -9.425 tors. eta vs tors. theta energy: -8.905 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: 6 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -131.118746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.118746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.118746 (E_RNA) where: Base-Base interactions energy: -60.452 where: short stacking energy: -48.513 Base-Backbone interact. energy: -1.175 local terms energy: -69.491105 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -18.212 flat angles C4'-P-C4' energy: -11.699 flat angles P-C4'-P energy: -11.284 tors. eta vs tors. theta energy: -9.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -134.959885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.959885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.959885 (E_RNA) where: Base-Base interactions energy: -57.262 where: short stacking energy: -53.594 Base-Backbone interact. energy: 0.418 local terms energy: -78.115500 where: bonds (distance) C4'-P energy: -18.539 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -13.080 flat angles P-C4'-P energy: -9.931 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: 2 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -111.696264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.696264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.696264 (E_RNA) where: Base-Base interactions energy: -38.121 where: short stacking energy: -36.139 Base-Backbone interact. energy: -0.341 local terms energy: -73.234384 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -21.773 flat angles C4'-P-C4' energy: -22.949 flat angles P-C4'-P energy: -5.382 tors. eta vs tors. theta energy: -1.401 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: 10, replica: 10 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -104.969012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.969012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.969012 (E_RNA) where: Base-Base interactions energy: -28.122 where: short stacking energy: -19.296 Base-Backbone interact. energy: -0.563 local terms energy: -76.284141 where: bonds (distance) C4'-P energy: -18.944 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -19.060 flat angles P-C4'-P energy: -7.129 tors. eta vs tors. theta energy: -7.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -393.833484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.833484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.833484 (E_RNA) where: Base-Base interactions energy: -267.971 where: short stacking energy: -120.116 Base-Backbone interact. energy: -0.658 local terms energy: -125.204930 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -21.828 flat angles C4'-P-C4' energy: -25.483 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -33.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -342.935523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.935523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.935523 (E_RNA) where: Base-Base interactions energy: -236.128 where: short stacking energy: -97.869 Base-Backbone interact. energy: -0.198 local terms energy: -106.609314 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -15.288 flat angles C4'-P-C4' energy: -22.585 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -29.018 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: 9 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -318.631420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.631420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.631420 (E_RNA) where: Base-Base interactions energy: -195.411 where: short stacking energy: -100.283 Base-Backbone interact. energy: -0.049 local terms energy: -123.171545 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -17.238 tors. eta vs tors. theta energy: -31.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -261.971682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.971682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.971682 (E_RNA) where: Base-Base interactions energy: -157.977 where: short stacking energy: -91.725 Base-Backbone interact. energy: -0.855 local terms energy: -103.139233 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -20.665 flat angles P-C4'-P energy: -12.118 tors. eta vs tors. theta energy: -27.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -245.012863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.012863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.012863 (E_RNA) where: Base-Base interactions energy: -144.688 where: short stacking energy: -76.450 Base-Backbone interact. energy: 0.676 local terms energy: -101.000795 where: bonds (distance) C4'-P energy: -19.366 bonds (distance) P-C4' energy: -21.776 flat angles C4'-P-C4' energy: -24.713 flat angles P-C4'-P energy: -18.415 tors. eta vs tors. theta energy: -16.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -216.479837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.479837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.479837 (E_RNA) where: Base-Base interactions energy: -124.816 where: short stacking energy: -72.045 Base-Backbone interact. energy: -0.344 local terms energy: -91.320287 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -19.622 flat angles C4'-P-C4' energy: -18.109 flat angles P-C4'-P energy: -14.041 tors. eta vs tors. theta energy: -19.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -145.132176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.132176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.132176 (E_RNA) where: Base-Base interactions energy: -68.523 where: short stacking energy: -50.720 Base-Backbone interact. energy: -0.961 local terms energy: -75.648089 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -12.746 flat angles P-C4'-P energy: -11.297 tors. eta vs tors. theta energy: -8.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -117.163870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.163870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.163870 (E_RNA) where: Base-Base interactions energy: -46.133 where: short stacking energy: -32.840 Base-Backbone interact. energy: -0.298 local terms energy: -70.732904 where: bonds (distance) C4'-P energy: -16.422 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -21.925 flat angles P-C4'-P energy: -14.687 tors. eta vs tors. theta energy: -0.412 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: 10 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -124.982233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.982233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.982233 (E_RNA) where: Base-Base interactions energy: -46.632 where: short stacking energy: -44.487 Base-Backbone interact. energy: -1.356 local terms energy: -76.994635 where: bonds (distance) C4'-P energy: -17.756 bonds (distance) P-C4' energy: -20.270 flat angles C4'-P-C4' energy: -22.115 flat angles P-C4'-P energy: -14.710 tors. eta vs tors. theta energy: -2.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -108.495497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.495497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.495497 (E_RNA) where: Base-Base interactions energy: -40.105 where: short stacking energy: -37.097 Base-Backbone interact. energy: 0.786 local terms energy: -69.176456 where: bonds (distance) C4'-P energy: -17.022 bonds (distance) P-C4' energy: -17.479 flat angles C4'-P-C4' energy: -20.864 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: -1.369 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: 41 Temperature: 0.900000 Total energy: -391.570859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.570859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.570859 (E_RNA) where: Base-Base interactions energy: -267.108 where: short stacking energy: -121.400 Base-Backbone interact. energy: -0.175 local terms energy: -124.288016 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -22.205 flat angles C4'-P-C4' energy: -22.557 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -36.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -347.652770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.652770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.652770 (E_RNA) where: Base-Base interactions energy: -239.951 where: short stacking energy: -88.963 Base-Backbone interact. energy: -0.002 local terms energy: -107.699771 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -23.272 flat angles P-C4'-P energy: -12.378 tors. eta vs tors. theta energy: -28.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -320.664956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.664956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.664956 (E_RNA) where: Base-Base interactions energy: -194.223 where: short stacking energy: -95.012 Base-Backbone interact. energy: -0.751 local terms energy: -125.690329 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -23.105 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -32.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -251.099494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.099494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.099494 (E_RNA) where: Base-Base interactions energy: -151.644 where: short stacking energy: -81.071 Base-Backbone interact. energy: -0.161 local terms energy: -99.294743 where: bonds (distance) C4'-P energy: -15.232 bonds (distance) P-C4' energy: -20.445 flat angles C4'-P-C4' energy: -24.637 flat angles P-C4'-P energy: -14.263 tors. eta vs tors. theta energy: -24.717 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: 5, replica: 1 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -241.158342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.158342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.158342 (E_RNA) where: Base-Base interactions energy: -145.927 where: short stacking energy: -84.609 Base-Backbone interact. energy: -0.061 local terms energy: -95.170435 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -17.719 flat angles P-C4'-P energy: -8.824 tors. eta vs tors. theta energy: -24.048 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: 3 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -201.371600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.371600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.371600 (E_RNA) where: Base-Base interactions energy: -106.488 where: short stacking energy: -58.499 Base-Backbone interact. energy: -0.281 local terms energy: -94.602367 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -20.928 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: -13.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -131.084609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.084609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.084609 (E_RNA) where: Base-Base interactions energy: -52.313 where: short stacking energy: -48.223 Base-Backbone interact. energy: -1.416 local terms energy: -77.355275 where: bonds (distance) C4'-P energy: -17.797 bonds (distance) P-C4' energy: -19.547 flat angles C4'-P-C4' energy: -16.203 flat angles P-C4'-P energy: -12.411 tors. eta vs tors. theta energy: -11.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -179.868177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.868177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.868177 (E_RNA) where: Base-Base interactions energy: -93.590 where: short stacking energy: -50.646 Base-Backbone interact. energy: 0.873 local terms energy: -87.150592 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -16.536 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -10.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -113.653948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.653948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.653948 (E_RNA) where: Base-Base interactions energy: -44.029 where: short stacking energy: -24.330 Base-Backbone interact. energy: -0.616 local terms energy: -69.009262 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -21.011 flat angles P-C4'-P energy: -3.526 tors. eta vs tors. theta energy: 1.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -107.106469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.106469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.106469 (E_RNA) where: Base-Base interactions energy: -35.406 where: short stacking energy: -32.357 Base-Backbone interact. energy: -0.110 local terms energy: -71.590630 where: bonds (distance) C4'-P energy: -15.184 bonds (distance) P-C4' energy: -23.298 flat angles C4'-P-C4' energy: -18.268 flat angles P-C4'-P energy: -11.690 tors. eta vs tors. theta energy: -3.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -397.070140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.070140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.070140 (E_RNA) where: Base-Base interactions energy: -272.498 where: short stacking energy: -122.354 Base-Backbone interact. energy: -0.320 local terms energy: -124.252512 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -24.604 flat angles P-C4'-P energy: -15.069 tors. eta vs tors. theta energy: -37.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -350.503737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.503737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.503737 (E_RNA) where: Base-Base interactions energy: -227.807 where: short stacking energy: -103.109 Base-Backbone interact. energy: -0.030 local terms energy: -122.666704 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -22.291 flat angles C4'-P-C4' energy: -22.333 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -32.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -312.786108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.786108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.786108 (E_RNA) where: Base-Base interactions energy: -199.573 where: short stacking energy: -90.081 Base-Backbone interact. energy: -0.066 local terms energy: -113.147900 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -21.869 flat angles P-C4'-P energy: -16.632 tors. eta vs tors. theta energy: -27.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -255.203381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.203381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.203381 (E_RNA) where: Base-Base interactions energy: -168.750 where: short stacking energy: -79.773 Base-Backbone interact. energy: -0.491 local terms energy: -85.962967 where: bonds (distance) C4'-P energy: -11.109 bonds (distance) P-C4' energy: -20.272 flat angles C4'-P-C4' energy: -19.510 flat angles P-C4'-P energy: -12.409 tors. eta vs tors. theta energy: -22.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -252.739306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.739306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.739306 (E_RNA) where: Base-Base interactions energy: -156.786 where: short stacking energy: -81.468 Base-Backbone interact. energy: -1.299 local terms energy: -94.654224 where: bonds (distance) C4'-P energy: -15.131 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -23.665 flat angles P-C4'-P energy: -13.640 tors. eta vs tors. theta energy: -21.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -197.857556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.857556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.857556 (E_RNA) where: Base-Base interactions energy: -106.216 where: short stacking energy: -56.930 Base-Backbone interact. energy: -0.868 local terms energy: -90.772819 where: bonds (distance) C4'-P energy: -18.541 bonds (distance) P-C4' energy: -20.911 flat angles C4'-P-C4' energy: -22.902 flat angles P-C4'-P energy: -12.297 tors. eta vs tors. theta energy: -16.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -195.987368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.987368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.987368 (E_RNA) where: Base-Base interactions energy: -105.500 where: short stacking energy: -62.213 Base-Backbone interact. energy: 2.458 local terms energy: -92.946125 where: bonds (distance) C4'-P energy: -23.289 bonds (distance) P-C4' energy: -18.494 flat angles C4'-P-C4' energy: -23.491 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -9.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -122.292156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.292156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.292156 (E_RNA) where: Base-Base interactions energy: -41.021 where: short stacking energy: -40.759 Base-Backbone interact. energy: -0.357 local terms energy: -80.914439 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -12.026 flat angles P-C4'-P energy: -12.787 tors. eta vs tors. theta energy: -7.666 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: 9, replica: 2 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -109.136236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.136236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.136236 (E_RNA) where: Base-Base interactions energy: -27.993 where: short stacking energy: -26.858 Base-Backbone interact. energy: 0.292 local terms energy: -81.435464 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -22.693 flat angles P-C4'-P energy: -12.217 tors. eta vs tors. theta energy: -0.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -103.490126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.490126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.490126 (E_RNA) where: Base-Base interactions energy: -37.201 where: short stacking energy: -24.624 Base-Backbone interact. energy: 0.082 local terms energy: -66.371009 where: bonds (distance) C4'-P energy: -15.923 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -13.911 flat angles P-C4'-P energy: -19.032 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: 1, replica: 7 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -392.643461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.643461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.643461 (E_RNA) where: Base-Base interactions energy: -263.212 where: short stacking energy: -122.702 Base-Backbone interact. energy: -0.344 local terms energy: -129.088040 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -37.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -361.970574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.970574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.970574 (E_RNA) where: Base-Base interactions energy: -236.340 where: short stacking energy: -95.441 Base-Backbone interact. energy: -0.523 local terms energy: -125.106936 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -34.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -310.427742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.427742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.427742 (E_RNA) where: Base-Base interactions energy: -195.085 where: short stacking energy: -88.397 Base-Backbone interact. energy: -0.893 local terms energy: -114.450272 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -22.677 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -25.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -230.413141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.413141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.413141 (E_RNA) where: Base-Base interactions energy: -128.589 where: short stacking energy: -64.546 Base-Backbone interact. energy: -0.253 local terms energy: -101.571443 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -22.860 flat angles C4'-P-C4' energy: -21.953 flat angles P-C4'-P energy: -16.401 tors. eta vs tors. theta energy: -16.504 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: 5, replica: 1 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -249.713982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.713982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.713982 (E_RNA) where: Base-Base interactions energy: -152.147 where: short stacking energy: -69.182 Base-Backbone interact. energy: -0.085 local terms energy: -97.481483 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -21.434 flat angles C4'-P-C4' energy: -21.236 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -14.940 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: 6, replica: 10 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -187.625158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.625158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.625158 (E_RNA) where: Base-Base interactions energy: -94.345 where: short stacking energy: -52.609 Base-Backbone interact. energy: -0.108 local terms energy: -93.172202 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -22.773 flat angles C4'-P-C4' energy: -21.248 flat angles P-C4'-P energy: -13.340 tors. eta vs tors. theta energy: -12.961 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: 7, replica: 3 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -185.997282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.997282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.997282 (E_RNA) where: Base-Base interactions energy: -98.345 where: short stacking energy: -52.588 Base-Backbone interact. energy: -0.065 local terms energy: -87.587694 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -22.016 flat angles C4'-P-C4' energy: -19.854 flat angles P-C4'-P energy: -11.518 tors. eta vs tors. theta energy: -13.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -129.250735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.250735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.250735 (E_RNA) where: Base-Base interactions energy: -51.993 where: short stacking energy: -38.652 Base-Backbone interact. energy: -0.297 local terms energy: -76.960137 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -24.844 flat angles P-C4'-P energy: -10.673 tors. eta vs tors. theta energy: -1.145 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: 9, replica: 2 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -117.508664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.508664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.508664 (E_RNA) where: Base-Base interactions energy: -37.732 where: short stacking energy: -37.732 Base-Backbone interact. energy: -0.276 local terms energy: -79.500477 where: bonds (distance) C4'-P energy: -20.213 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -12.401 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -7.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -103.660335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.660335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.660335 (E_RNA) where: Base-Base interactions energy: -37.323 where: short stacking energy: -35.946 Base-Backbone interact. energy: -0.550 local terms energy: -65.787378 where: bonds (distance) C4'-P energy: -18.767 bonds (distance) P-C4' energy: -15.769 flat angles C4'-P-C4' energy: -21.674 flat angles P-C4'-P energy: -9.266 tors. eta vs tors. theta energy: -0.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -362.122030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.122030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.122030 (E_RNA) where: Base-Base interactions energy: -239.545 where: short stacking energy: -101.885 Base-Backbone interact. energy: -0.010 local terms energy: -122.566674 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -25.149 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -34.368 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: 44 Temperature: 0.950000 Total energy: -381.153063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.153063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.153063 (E_RNA) where: Base-Base interactions energy: -257.273 where: short stacking energy: -120.701 Base-Backbone interact. energy: -0.007 local terms energy: -123.873507 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -25.658 flat angles P-C4'-P energy: -15.731 tors. eta vs tors. theta energy: -39.304 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: 9 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -311.303785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.303785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.303785 (E_RNA) where: Base-Base interactions energy: -208.797 where: short stacking energy: -91.996 Base-Backbone interact. energy: -0.602 local terms energy: -101.905312 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -17.521 flat angles C4'-P-C4' energy: -20.423 flat angles P-C4'-P energy: -13.960 tors. eta vs tors. theta energy: -26.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -245.583147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.583147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.583147 (E_RNA) where: Base-Base interactions energy: -140.472 where: short stacking energy: -88.247 Base-Backbone interact. energy: -0.010 local terms energy: -105.101627 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -25.518 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -20.692 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: 10 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -180.099391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.099391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.099391 (E_RNA) where: Base-Base interactions energy: -92.671 where: short stacking energy: -54.723 Base-Backbone interact. energy: -0.118 local terms energy: -87.310479 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -19.335 flat angles C4'-P-C4' energy: -23.537 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: -9.429 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: 1 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -204.171458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.171458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.171458 (E_RNA) where: Base-Base interactions energy: -112.655 where: short stacking energy: -67.861 Base-Backbone interact. energy: -0.142 local terms energy: -91.374535 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -24.175 flat angles P-C4'-P energy: -13.302 tors. eta vs tors. theta energy: -11.737 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: 4 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -135.907856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.907856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.907856 (E_RNA) where: Base-Base interactions energy: -54.030 where: short stacking energy: -49.938 Base-Backbone interact. energy: -0.117 local terms energy: -81.760267 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -22.487 flat angles C4'-P-C4' energy: -21.064 flat angles P-C4'-P energy: -15.892 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: 8, replica: 3 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -179.462496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.462496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.462496 (E_RNA) where: Base-Base interactions energy: -107.039 where: short stacking energy: -56.199 Base-Backbone interact. energy: -0.061 local terms energy: -72.362927 where: bonds (distance) C4'-P energy: -16.064 bonds (distance) P-C4' energy: -15.528 flat angles C4'-P-C4' energy: -19.414 flat angles P-C4'-P energy: -12.119 tors. eta vs tors. theta energy: -9.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -124.258723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.258723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.258723 (E_RNA) where: Base-Base interactions energy: -51.874 where: short stacking energy: -44.916 Base-Backbone interact. energy: 0.273 local terms energy: -72.658493 where: bonds (distance) C4'-P energy: -18.110 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -18.734 flat angles P-C4'-P energy: -11.917 tors. eta vs tors. theta energy: -2.693 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: 6 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -111.997475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.997475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.997475 (E_RNA) where: Base-Base interactions energy: -37.866 where: short stacking energy: -19.681 Base-Backbone interact. energy: -0.905 local terms energy: -73.226640 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -18.412 flat angles P-C4'-P energy: -12.379 tors. eta vs tors. theta energy: 1.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -365.966115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.966115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.966115 (E_RNA) where: Base-Base interactions energy: -249.425 where: short stacking energy: -104.516 Base-Backbone interact. energy: -0.012 local terms energy: -116.529141 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -19.232 flat angles C4'-P-C4' energy: -24.369 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -33.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -384.405688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.405688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.405688 (E_RNA) where: Base-Base interactions energy: -257.056 where: short stacking energy: -112.160 Base-Backbone interact. energy: -0.235 local terms energy: -127.115220 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -13.676 tors. eta vs tors. theta energy: -36.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -320.211882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.211882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.211882 (E_RNA) where: Base-Base interactions energy: -198.241 where: short stacking energy: -107.971 Base-Backbone interact. energy: -0.461 local terms energy: -121.510175 where: bonds (distance) C4'-P energy: -15.321 bonds (distance) P-C4' energy: -22.512 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -37.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -201.857030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.857030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.857030 (E_RNA) where: Base-Base interactions energy: -108.482 where: short stacking energy: -67.162 Base-Backbone interact. energy: -0.201 local terms energy: -93.174040 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -22.995 flat angles P-C4'-P energy: -12.861 tors. eta vs tors. theta energy: -7.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -220.205404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.205404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.205404 (E_RNA) where: Base-Base interactions energy: -129.372 where: short stacking energy: -67.848 Base-Backbone interact. energy: -0.175 local terms energy: -90.658347 where: bonds (distance) C4'-P energy: -15.028 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -21.626 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: -15.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -222.514326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.514326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.514326 (E_RNA) where: Base-Base interactions energy: -125.893 where: short stacking energy: -74.093 Base-Backbone interact. energy: -2.070 local terms energy: -94.550458 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -21.404 flat angles P-C4'-P energy: -11.955 tors. eta vs tors. theta energy: -16.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -133.533294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.533294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.533294 (E_RNA) where: Base-Base interactions energy: -44.959 where: short stacking energy: -45.059 Base-Backbone interact. energy: -0.595 local terms energy: -87.979800 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -10.876 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -13.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -118.751164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.751164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.751164 (E_RNA) where: Base-Base interactions energy: -37.076 where: short stacking energy: -31.873 Base-Backbone interact. energy: -0.403 local terms energy: -81.272793 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -13.298 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -5.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -113.228697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.228697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.228697 (E_RNA) where: Base-Base interactions energy: -45.644 where: short stacking energy: -40.648 Base-Backbone interact. energy: 0.155 local terms energy: -67.739668 where: bonds (distance) C4'-P energy: -13.404 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -17.505 flat angles P-C4'-P energy: -7.990 tors. eta vs tors. theta energy: -6.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -113.944365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.944365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.944365 (E_RNA) where: Base-Base interactions energy: -45.340 where: short stacking energy: -42.275 Base-Backbone interact. energy: 0.078 local terms energy: -68.682292 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -18.146 flat angles C4'-P-C4' energy: -8.263 flat angles P-C4'-P energy: -9.342 tors. eta vs tors. theta energy: -14.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -392.662597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.662597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.662597 (E_RNA) where: Base-Base interactions energy: -268.671 where: short stacking energy: -120.667 Base-Backbone interact. energy: -0.059 local terms energy: -123.933202 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -37.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -358.793594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.793594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.793594 (E_RNA) where: Base-Base interactions energy: -244.417 where: short stacking energy: -103.874 Base-Backbone interact. energy: -0.061 local terms energy: -114.314712 where: bonds (distance) C4'-P energy: -18.471 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -18.514 flat angles P-C4'-P energy: -16.159 tors. eta vs tors. theta energy: -36.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -306.720294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.720294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.720294 (E_RNA) where: Base-Base interactions energy: -195.538 where: short stacking energy: -104.989 Base-Backbone interact. energy: -0.021 local terms energy: -111.161054 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -20.067 flat angles C4'-P-C4' energy: -21.689 flat angles P-C4'-P energy: -15.796 tors. eta vs tors. theta energy: -33.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -207.435995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.435995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.435995 (E_RNA) where: Base-Base interactions energy: -116.346 where: short stacking energy: -72.060 Base-Backbone interact. energy: -0.262 local terms energy: -90.827962 where: bonds (distance) C4'-P energy: -17.461 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -22.730 flat angles P-C4'-P energy: -11.196 tors. eta vs tors. theta energy: -19.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -271.974053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.974053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.974053 (E_RNA) where: Base-Base interactions energy: -172.240 where: short stacking energy: -74.911 Base-Backbone interact. energy: -0.781 local terms energy: -98.953022 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -20.957 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: -15.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -219.179564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.179564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.179564 (E_RNA) where: Base-Base interactions energy: -124.606 where: short stacking energy: -68.426 Base-Backbone interact. energy: -0.159 local terms energy: -94.414664 where: bonds (distance) C4'-P energy: -16.341 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -20.671 flat angles P-C4'-P energy: -13.250 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: 46 Temperature: 1.200000 Total energy: -145.472265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.472265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.472265 (E_RNA) where: Base-Base interactions energy: -65.680 where: short stacking energy: -60.996 Base-Backbone interact. energy: -0.281 local terms energy: -79.511738 where: bonds (distance) C4'-P energy: -13.519 bonds (distance) P-C4' energy: -19.910 flat angles C4'-P-C4' energy: -20.083 flat angles P-C4'-P energy: -10.811 tors. eta vs tors. theta energy: -15.189 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: 4 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -129.523499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.523499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.523499 (E_RNA) where: Base-Base interactions energy: -51.841 where: short stacking energy: -46.568 Base-Backbone interact. energy: -1.082 local terms energy: -76.600992 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -19.771 flat angles P-C4'-P energy: -3.005 tors. eta vs tors. theta energy: -1.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -96.658955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.658955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.658955 (E_RNA) where: Base-Base interactions energy: -24.644 where: short stacking energy: -23.235 Base-Backbone interact. energy: 0.436 local terms energy: -72.451311 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -14.354 flat angles P-C4'-P energy: -11.726 tors. eta vs tors. theta energy: -2.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -107.310819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.310819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.310819 (E_RNA) where: Base-Base interactions energy: -34.280 where: short stacking energy: -24.330 Base-Backbone interact. energy: -0.033 local terms energy: -72.997919 where: bonds (distance) C4'-P energy: -13.869 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -20.572 flat angles P-C4'-P energy: -10.246 tors. eta vs tors. theta energy: -2.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -389.179034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.179034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.179034 (E_RNA) where: Base-Base interactions energy: -259.757 where: short stacking energy: -114.660 Base-Backbone interact. energy: -0.610 local terms energy: -128.812337 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -25.669 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -35.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -352.460530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.460530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.460530 (E_RNA) where: Base-Base interactions energy: -239.058 where: short stacking energy: -102.984 Base-Backbone interact. energy: -0.034 local terms energy: -113.369176 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -23.311 flat angles P-C4'-P energy: -16.838 tors. eta vs tors. theta energy: -28.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -313.786176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.786176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.786176 (E_RNA) where: Base-Base interactions energy: -207.453 where: short stacking energy: -102.706 Base-Backbone interact. energy: -0.006 local terms energy: -106.327194 where: bonds (distance) C4'-P energy: -17.581 bonds (distance) P-C4' energy: -18.564 flat angles C4'-P-C4' energy: -22.005 flat angles P-C4'-P energy: -14.690 tors. eta vs tors. theta energy: -33.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -271.236366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.236366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.236366 (E_RNA) where: Base-Base interactions energy: -168.473 where: short stacking energy: -81.247 Base-Backbone interact. energy: -0.390 local terms energy: -102.373002 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -22.672 flat angles P-C4'-P energy: -14.426 tors. eta vs tors. theta energy: -19.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -198.702033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.702033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.702033 (E_RNA) where: Base-Base interactions energy: -111.114 where: short stacking energy: -52.848 Base-Backbone interact. energy: -1.808 local terms energy: -85.779619 where: bonds (distance) C4'-P energy: -16.832 bonds (distance) P-C4' energy: -17.363 flat angles C4'-P-C4' energy: -23.079 flat angles P-C4'-P energy: -15.682 tors. eta vs tors. theta energy: -12.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -208.871760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.871760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.871760 (E_RNA) where: Base-Base interactions energy: -127.715 where: short stacking energy: -77.735 Base-Backbone interact. energy: -0.110 local terms energy: -81.046926 where: bonds (distance) C4'-P energy: -12.073 bonds (distance) P-C4' energy: -16.050 flat angles C4'-P-C4' energy: -20.790 flat angles P-C4'-P energy: -14.575 tors. eta vs tors. theta energy: -17.559 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: 2 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -127.080258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.080258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.080258 (E_RNA) where: Base-Base interactions energy: -37.575 where: short stacking energy: -38.082 Base-Backbone interact. energy: -0.070 local terms energy: -89.434893 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -18.218 flat angles P-C4'-P energy: -15.306 tors. eta vs tors. theta energy: -10.062 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: 8, replica: 4 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -115.615500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.615500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.615500 (E_RNA) where: Base-Base interactions energy: -42.446 where: short stacking energy: -35.090 Base-Backbone interact. energy: -0.283 local terms energy: -72.886406 where: bonds (distance) C4'-P energy: -17.933 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -14.531 flat angles P-C4'-P energy: -11.201 tors. eta vs tors. theta energy: -4.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -112.105633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.105633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.105633 (E_RNA) where: Base-Base interactions energy: -47.294 where: short stacking energy: -39.690 Base-Backbone interact. energy: -0.682 local terms energy: -64.129541 where: bonds (distance) C4'-P energy: -15.990 bonds (distance) P-C4' energy: -18.345 flat angles C4'-P-C4' energy: -20.877 flat angles P-C4'-P energy: -6.264 tors. eta vs tors. theta energy: -2.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -102.953645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.953645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.953645 (E_RNA) where: Base-Base interactions energy: -35.290 where: short stacking energy: -29.498 Base-Backbone interact. energy: -0.123 local terms energy: -67.540858 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -21.325 flat angles C4'-P-C4' energy: -15.271 flat angles P-C4'-P energy: -4.659 tors. eta vs tors. theta energy: -4.523 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: 1, replica: 7 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -386.685016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.685016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.685016 (E_RNA) where: Base-Base interactions energy: -265.056 where: short stacking energy: -112.643 Base-Backbone interact. energy: -0.443 local terms energy: -121.186021 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -21.531 flat angles C4'-P-C4' energy: -26.702 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -34.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -349.256650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.256650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.256650 (E_RNA) where: Base-Base interactions energy: -240.822 where: short stacking energy: -91.788 Base-Backbone interact. energy: -0.024 local terms energy: -108.411022 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -17.212 flat angles C4'-P-C4' energy: -19.758 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -30.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -321.068922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.068922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.068922 (E_RNA) where: Base-Base interactions energy: -207.076 where: short stacking energy: -96.399 Base-Backbone interact. energy: -0.610 local terms energy: -113.382966 where: bonds (distance) C4'-P energy: -16.320 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -24.079 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -31.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -275.661261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.661261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.661261 (E_RNA) where: Base-Base interactions energy: -170.031 where: short stacking energy: -79.887 Base-Backbone interact. energy: -0.692 local terms energy: -104.938162 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -21.749 flat angles C4'-P-C4' energy: -21.691 flat angles P-C4'-P energy: -12.505 tors. eta vs tors. theta energy: -23.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -206.494287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.494287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.494287 (E_RNA) where: Base-Base interactions energy: -106.291 where: short stacking energy: -58.886 Base-Backbone interact. energy: 0.332 local terms energy: -100.535700 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -21.150 flat angles P-C4'-P energy: -16.984 tors. eta vs tors. theta energy: -16.130 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: 6, replica: 8 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -205.753253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.753253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.753253 (E_RNA) where: Base-Base interactions energy: -117.779 where: short stacking energy: -66.745 Base-Backbone interact. energy: -0.240 local terms energy: -87.734272 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -21.723 flat angles C4'-P-C4' energy: -18.174 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -10.347 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: 4 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -116.922124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.922124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.922124 (E_RNA) where: Base-Base interactions energy: -47.322 where: short stacking energy: -39.467 Base-Backbone interact. energy: -0.801 local terms energy: -68.799536 where: bonds (distance) C4'-P energy: -10.601 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -21.868 flat angles P-C4'-P energy: -8.427 tors. eta vs tors. theta energy: -5.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -116.180951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.180951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.180951 (E_RNA) where: Base-Base interactions energy: -51.055 where: short stacking energy: -49.826 Base-Backbone interact. energy: -0.139 local terms energy: -64.987131 where: bonds (distance) C4'-P energy: -17.124 bonds (distance) P-C4' energy: -21.787 flat angles C4'-P-C4' energy: -14.939 flat angles P-C4'-P energy: -12.787 tors. eta vs tors. theta energy: 1.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -114.743054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.743054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.743054 (E_RNA) where: Base-Base interactions energy: -49.981 where: short stacking energy: -30.336 Base-Backbone interact. energy: 1.646 local terms energy: -66.407955 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -12.696 flat angles C4'-P-C4' energy: -17.289 flat angles P-C4'-P energy: -12.306 tors. eta vs tors. theta energy: -2.227 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: 10, replica: 3 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -115.520015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.520015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.520015 (E_RNA) where: Base-Base interactions energy: -50.395 where: short stacking energy: -27.150 Base-Backbone interact. energy: 0.248 local terms energy: -65.373593 where: bonds (distance) C4'-P energy: -18.927 bonds (distance) P-C4' energy: -17.224 flat angles C4'-P-C4' energy: -15.715 flat angles P-C4'-P energy: -11.392 tors. eta vs tors. theta energy: -2.116 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: 49 Temperature: 0.900000 Total energy: -400.126358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.126358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.126358 (E_RNA) where: Base-Base interactions energy: -272.833 where: short stacking energy: -116.852 Base-Backbone interact. energy: -0.003 local terms energy: -127.291193 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -25.924 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -36.619 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: 5 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -347.454671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.454671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.454671 (E_RNA) where: Base-Base interactions energy: -238.619 where: short stacking energy: -98.176 Base-Backbone interact. energy: -0.448 local terms energy: -108.387144 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -21.216 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -29.123 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: 3, replica: 9 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -315.707506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.707506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.707506 (E_RNA) where: Base-Base interactions energy: -211.947 where: short stacking energy: -96.376 Base-Backbone interact. energy: -0.519 local terms energy: -103.241992 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -19.380 flat angles P-C4'-P energy: -12.860 tors. eta vs tors. theta energy: -26.949 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: 1 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -270.973975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.973975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.973975 (E_RNA) where: Base-Base interactions energy: -166.478 where: short stacking energy: -76.663 Base-Backbone interact. energy: -2.810 local terms energy: -101.685537 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -20.836 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -14.116 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: 5, replica: 10 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -202.475649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.475649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.475649 (E_RNA) where: Base-Base interactions energy: -113.663 where: short stacking energy: -64.273 Base-Backbone interact. energy: -0.775 local terms energy: -88.037596 where: bonds (distance) C4'-P energy: -18.183 bonds (distance) P-C4' energy: -18.286 flat angles C4'-P-C4' energy: -22.032 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -11.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -201.475532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.475532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.475532 (E_RNA) where: Base-Base interactions energy: -122.318 where: short stacking energy: -62.194 Base-Backbone interact. energy: -0.573 local terms energy: -78.584546 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -16.228 flat angles C4'-P-C4' energy: -19.248 flat angles P-C4'-P energy: -12.610 tors. eta vs tors. theta energy: -9.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -139.114341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.114341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.114341 (E_RNA) where: Base-Base interactions energy: -67.687 where: short stacking energy: -60.961 Base-Backbone interact. energy: 0.366 local terms energy: -71.793820 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -17.364 flat angles C4'-P-C4' energy: -10.931 flat angles P-C4'-P energy: -8.261 tors. eta vs tors. theta energy: -15.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -119.107083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.107083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.107083 (E_RNA) where: Base-Base interactions energy: -59.413 where: short stacking energy: -37.184 Base-Backbone interact. energy: 0.891 local terms energy: -60.585934 where: bonds (distance) C4'-P energy: -20.059 bonds (distance) P-C4' energy: -18.448 flat angles C4'-P-C4' energy: -16.394 flat angles P-C4'-P energy: -6.607 tors. eta vs tors. theta energy: 0.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -110.566928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.566928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.566928 (E_RNA) where: Base-Base interactions energy: -37.438 where: short stacking energy: -34.946 Base-Backbone interact. energy: -0.179 local terms energy: -72.949489 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -18.371 flat angles P-C4'-P energy: -11.564 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: 10, replica: 3 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -101.179004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.179004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.179004 (E_RNA) where: Base-Base interactions energy: -36.087 where: short stacking energy: -31.933 Base-Backbone interact. energy: -0.345 local terms energy: -64.747023 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -15.005 flat angles P-C4'-P energy: -9.715 tors. eta vs tors. theta energy: 1.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -391.435116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.435116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.435116 (E_RNA) where: Base-Base interactions energy: -265.381 where: short stacking energy: -112.524 Base-Backbone interact. energy: -0.012 local terms energy: -126.042480 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -21.222 flat angles P-C4'-P energy: -18.370 tors. eta vs tors. theta energy: -39.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -364.781630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.781630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.781630 (E_RNA) where: Base-Base interactions energy: -247.840 where: short stacking energy: -101.319 Base-Backbone interact. energy: -0.899 local terms energy: -116.043320 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -18.207 flat angles C4'-P-C4' energy: -20.274 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -35.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -268.342522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.342522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.342522 (E_RNA) where: Base-Base interactions energy: -161.372 where: short stacking energy: -76.416 Base-Backbone interact. energy: -0.870 local terms energy: -106.100502 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -24.011 flat angles P-C4'-P energy: -13.280 tors. eta vs tors. theta energy: -19.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -316.603438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.603438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.603438 (E_RNA) where: Base-Base interactions energy: -205.380 where: short stacking energy: -93.548 Base-Backbone interact. energy: -0.127 local terms energy: -111.097020 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -14.453 tors. eta vs tors. theta energy: -27.872 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: 10 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -192.209064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.209064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.209064 (E_RNA) where: Base-Base interactions energy: -97.871 where: short stacking energy: -59.155 Base-Backbone interact. energy: -0.358 local terms energy: -93.980154 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -20.980 flat angles C4'-P-C4' energy: -22.902 flat angles P-C4'-P energy: -13.510 tors. eta vs tors. theta energy: -12.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -142.817049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.817049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.817049 (E_RNA) where: Base-Base interactions energy: -62.763 where: short stacking energy: -51.374 Base-Backbone interact. energy: 0.495 local terms energy: -80.548493 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -20.987 flat angles C4'-P-C4' energy: -16.417 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -5.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -116.660172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.660172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.660172 (E_RNA) where: Base-Base interactions energy: -48.825 where: short stacking energy: -48.825 Base-Backbone interact. energy: 0.906 local terms energy: -68.740732 where: bonds (distance) C4'-P energy: -18.994 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -8.679 flat angles P-C4'-P energy: -13.260 tors. eta vs tors. theta energy: -7.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -122.132201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.132201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.132201 (E_RNA) where: Base-Base interactions energy: -49.237 where: short stacking energy: -49.191 Base-Backbone interact. energy: -0.444 local terms energy: -72.450775 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -17.335 flat angles P-C4'-P energy: -4.236 tors. eta vs tors. theta energy: -9.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -122.278727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.278727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.278727 (E_RNA) where: Base-Base interactions energy: -52.841 where: short stacking energy: -36.029 Base-Backbone interact. energy: 0.701 local terms energy: -70.138075 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -16.860 flat angles C4'-P-C4' energy: -16.558 flat angles P-C4'-P energy: -12.883 tors. eta vs tors. theta energy: -1.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -129.680128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.680128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.680128 (E_RNA) where: Base-Base interactions energy: -55.857 where: short stacking energy: -49.165 Base-Backbone interact. energy: -0.024 local terms energy: -73.798448 where: bonds (distance) C4'-P energy: -18.441 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -14.032 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -8.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -395.163333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.163333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.163333 (E_RNA) where: Base-Base interactions energy: -266.478 where: short stacking energy: -116.397 Base-Backbone interact. energy: -0.149 local terms energy: -128.536425 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -16.620 tors. eta vs tors. theta energy: -35.623 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: 5 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -353.921079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.921079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.921079 (E_RNA) where: Base-Base interactions energy: -237.869 where: short stacking energy: -98.871 Base-Backbone interact. energy: -0.051 local terms energy: -116.000569 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -21.767 flat angles P-C4'-P energy: -15.771 tors. eta vs tors. theta energy: -34.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -277.246070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.246070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.246070 (E_RNA) where: Base-Base interactions energy: -182.439 where: short stacking energy: -87.251 Base-Backbone interact. energy: -0.500 local terms energy: -94.306692 where: bonds (distance) C4'-P energy: -14.871 bonds (distance) P-C4' energy: -15.791 flat angles C4'-P-C4' energy: -22.472 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -21.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -275.602899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.602899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.602899 (E_RNA) where: Base-Base interactions energy: -175.341 where: short stacking energy: -90.017 Base-Backbone interact. energy: -0.166 local terms energy: -100.095326 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -21.064 flat angles C4'-P-C4' energy: -19.954 flat angles P-C4'-P energy: -4.618 tors. eta vs tors. theta energy: -30.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -210.802036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.802036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.802036 (E_RNA) where: Base-Base interactions energy: -123.835 where: short stacking energy: -77.352 Base-Backbone interact. energy: -0.537 local terms energy: -86.430425 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -21.350 flat angles P-C4'-P energy: -7.019 tors. eta vs tors. theta energy: -16.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -135.660495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.660495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.660495 (E_RNA) where: Base-Base interactions energy: -51.319 where: short stacking energy: -44.711 Base-Backbone interact. energy: -0.316 local terms energy: -84.026109 where: bonds (distance) C4'-P energy: -14.978 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -23.071 flat angles P-C4'-P energy: -11.183 tors. eta vs tors. theta energy: -6.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -129.560276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.560276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.560276 (E_RNA) where: Base-Base interactions energy: -51.306 where: short stacking energy: -47.991 Base-Backbone interact. energy: -0.570 local terms energy: -77.684594 where: bonds (distance) C4'-P energy: -13.337 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -15.454 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: -12.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -120.388762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.388762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.388762 (E_RNA) where: Base-Base interactions energy: -47.410 where: short stacking energy: -36.522 Base-Backbone interact. energy: -1.801 local terms energy: -71.177264 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -14.120 flat angles C4'-P-C4' energy: -13.825 flat angles P-C4'-P energy: -10.161 tors. eta vs tors. theta energy: -10.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -127.582222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.582222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.582222 (E_RNA) where: Base-Base interactions energy: -58.028 where: short stacking energy: -36.716 Base-Backbone interact. energy: -0.179 local terms energy: -69.375157 where: bonds (distance) C4'-P energy: -17.594 bonds (distance) P-C4' energy: -14.461 flat angles C4'-P-C4' energy: -21.668 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: 1.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -106.425808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.425808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.425808 (E_RNA) where: Base-Base interactions energy: -34.669 where: short stacking energy: -34.669 Base-Backbone interact. energy: -0.182 local terms energy: -71.575027 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -18.877 flat angles P-C4'-P energy: -6.384 tors. eta vs tors. theta energy: -4.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -382.020841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.020841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.020841 (E_RNA) where: Base-Base interactions energy: -264.042 where: short stacking energy: -118.861 Base-Backbone interact. energy: -0.599 local terms energy: -117.379695 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -21.341 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -39.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -355.868893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.868893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.868893 (E_RNA) where: Base-Base interactions energy: -239.773 where: short stacking energy: -99.871 Base-Backbone interact. energy: 1.219 local terms energy: -117.315283 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -19.850 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -34.636 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: 52 Temperature: 1.000000 Total energy: -269.979527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.979527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.979527 (E_RNA) where: Base-Base interactions energy: -172.078 where: short stacking energy: -86.195 Base-Backbone interact. energy: -1.300 local terms energy: -96.601173 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -22.565 flat angles C4'-P-C4' energy: -18.313 flat angles P-C4'-P energy: -11.523 tors. eta vs tors. theta energy: -21.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -280.304279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.304279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.304279 (E_RNA) where: Base-Base interactions energy: -179.940 where: short stacking energy: -76.320 Base-Backbone interact. energy: -0.387 local terms energy: -99.977762 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -14.818 flat angles P-C4'-P energy: -15.315 tors. eta vs tors. theta energy: -24.022 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: 10 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -218.983577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.983577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.983577 (E_RNA) where: Base-Base interactions energy: -119.192 where: short stacking energy: -75.739 Base-Backbone interact. energy: -0.033 local terms energy: -99.758016 where: bonds (distance) C4'-P energy: -17.364 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -26.878 flat angles P-C4'-P energy: -15.037 tors. eta vs tors. theta energy: -18.662 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: 6, replica: 8 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -135.673155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.673155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.673155 (E_RNA) where: Base-Base interactions energy: -61.677 where: short stacking energy: -43.773 Base-Backbone interact. energy: -0.837 local terms energy: -73.159467 where: bonds (distance) C4'-P energy: -17.419 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -20.517 flat angles P-C4'-P energy: -10.088 tors. eta vs tors. theta energy: -0.251 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: 7, replica: 6 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -141.076011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.076011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.076011 (E_RNA) where: Base-Base interactions energy: -70.111 where: short stacking energy: -45.838 Base-Backbone interact. energy: -0.114 local terms energy: -70.851473 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -18.011 flat angles C4'-P-C4' energy: -11.976 flat angles P-C4'-P energy: -10.025 tors. eta vs tors. theta energy: -9.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -136.872775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.872775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.872775 (E_RNA) where: Base-Base interactions energy: -64.385 where: short stacking energy: -52.790 Base-Backbone interact. energy: 0.975 local terms energy: -73.462770 where: bonds (distance) C4'-P energy: -17.597 bonds (distance) P-C4' energy: -14.389 flat angles C4'-P-C4' energy: -18.484 flat angles P-C4'-P energy: -12.360 tors. eta vs tors. theta energy: -10.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -110.067836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.067836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.067836 (E_RNA) where: Base-Base interactions energy: -43.790 where: short stacking energy: -39.534 Base-Backbone interact. energy: 0.315 local terms energy: -66.592847 where: bonds (distance) C4'-P energy: -17.684 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -12.726 flat angles P-C4'-P energy: -10.463 tors. eta vs tors. theta energy: -2.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -142.238534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.238534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.238534 (E_RNA) where: Base-Base interactions energy: -70.167 where: short stacking energy: -34.726 Base-Backbone interact. energy: 4.141 local terms energy: -76.213065 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -20.308 flat angles C4'-P-C4' energy: -23.158 flat angles P-C4'-P energy: -12.583 tors. eta vs tors. theta energy: 2.319 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: 1, replica: 7 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -398.448656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.448656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.448656 (E_RNA) where: Base-Base interactions energy: -275.109 where: short stacking energy: -113.828 Base-Backbone interact. energy: -0.578 local terms energy: -122.761658 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -13.801 tors. eta vs tors. theta energy: -35.503 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: 5 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -359.069800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.069800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.069800 (E_RNA) where: Base-Base interactions energy: -242.740 where: short stacking energy: -100.159 Base-Backbone interact. energy: -0.338 local terms energy: -115.992186 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -19.169 flat angles P-C4'-P energy: -15.049 tors. eta vs tors. theta energy: -34.540 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: 53 Temperature: 1.000000 Total energy: -274.171405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.171405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.171405 (E_RNA) where: Base-Base interactions energy: -167.549 where: short stacking energy: -73.845 Base-Backbone interact. energy: -0.759 local terms energy: -105.863768 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -19.165 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -24.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -265.560406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.560406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.560406 (E_RNA) where: Base-Base interactions energy: -176.219 where: short stacking energy: -81.668 Base-Backbone interact. energy: -1.456 local terms energy: -87.885049 where: bonds (distance) C4'-P energy: -16.647 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -22.747 flat angles P-C4'-P energy: -12.790 tors. eta vs tors. theta energy: -18.886 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: 5, replica: 10 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -202.676194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.676194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.676194 (E_RNA) where: Base-Base interactions energy: -101.123 where: short stacking energy: -54.494 Base-Backbone interact. energy: -0.228 local terms energy: -101.325052 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -23.283 flat angles P-C4'-P energy: -13.116 tors. eta vs tors. theta energy: -15.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -143.708426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.708426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.708426 (E_RNA) where: Base-Base interactions energy: -63.533 where: short stacking energy: -47.790 Base-Backbone interact. energy: -0.324 local terms energy: -79.851688 where: bonds (distance) C4'-P energy: -18.978 bonds (distance) P-C4' energy: -19.633 flat angles C4'-P-C4' energy: -20.386 flat angles P-C4'-P energy: -14.421 tors. eta vs tors. theta energy: -6.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -194.538801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.538801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.538801 (E_RNA) where: Base-Base interactions energy: -120.001 where: short stacking energy: -64.178 Base-Backbone interact. energy: -0.163 local terms energy: -74.373869 where: bonds (distance) C4'-P energy: -17.966 bonds (distance) P-C4' energy: -19.461 flat angles C4'-P-C4' energy: -17.332 flat angles P-C4'-P energy: -12.351 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: 8, replica: 2 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -122.863993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.863993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.863993 (E_RNA) where: Base-Base interactions energy: -43.550 where: short stacking energy: -35.951 Base-Backbone interact. energy: -0.797 local terms energy: -78.517000 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -16.082 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -1.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -107.464791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.464791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.464791 (E_RNA) where: Base-Base interactions energy: -37.399 where: short stacking energy: -27.149 Base-Backbone interact. energy: -0.633 local terms energy: -69.432864 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -18.939 flat angles C4'-P-C4' energy: -18.150 flat angles P-C4'-P energy: -10.919 tors. eta vs tors. theta energy: 0.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -177.744297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.744297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.744297 (E_RNA) where: Base-Base interactions energy: -98.429 where: short stacking energy: -47.476 Base-Backbone interact. energy: -0.463 local terms energy: -78.851695 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -20.625 flat angles C4'-P-C4' energy: -21.962 flat angles P-C4'-P energy: -5.877 tors. eta vs tors. theta energy: -6.337 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: 1, replica: 7 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -397.403396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.403396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.403396 (E_RNA) where: Base-Base interactions energy: -268.794 where: short stacking energy: -114.315 Base-Backbone interact. energy: -0.346 local terms energy: -128.263139 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -14.305 tors. eta vs tors. theta energy: -37.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -348.732886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.732886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.732886 (E_RNA) where: Base-Base interactions energy: -232.385 where: short stacking energy: -95.198 Base-Backbone interact. energy: -0.760 local terms energy: -115.588443 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -25.599 flat angles P-C4'-P energy: -13.901 tors. eta vs tors. theta energy: -33.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -270.790453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.790453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.790453 (E_RNA) where: Base-Base interactions energy: -166.736 where: short stacking energy: -82.518 Base-Backbone interact. energy: -0.882 local terms energy: -103.172825 where: bonds (distance) C4'-P energy: -17.491 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -26.112 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -19.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -255.412624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.412624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.412624 (E_RNA) where: Base-Base interactions energy: -157.476 where: short stacking energy: -77.974 Base-Backbone interact. energy: 0.304 local terms energy: -98.241246 where: bonds (distance) C4'-P energy: -18.236 bonds (distance) P-C4' energy: -21.143 flat angles C4'-P-C4' energy: -23.846 flat angles P-C4'-P energy: -10.571 tors. eta vs tors. theta energy: -24.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -198.825467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.825467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.825467 (E_RNA) where: Base-Base interactions energy: -105.857 where: short stacking energy: -68.373 Base-Backbone interact. energy: -0.583 local terms energy: -92.385345 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -18.607 flat angles P-C4'-P energy: -13.350 tors. eta vs tors. theta energy: -15.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -133.982128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.982128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.982128 (E_RNA) where: Base-Base interactions energy: -48.397 where: short stacking energy: -46.346 Base-Backbone interact. energy: -0.344 local terms energy: -85.241012 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -18.623 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -7.666 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: 8 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -185.351742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.351742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.351742 (E_RNA) where: Base-Base interactions energy: -104.835 where: short stacking energy: -56.210 Base-Backbone interact. energy: 0.494 local terms energy: -81.011056 where: bonds (distance) C4'-P energy: -16.231 bonds (distance) P-C4' energy: -15.796 flat angles C4'-P-C4' energy: -22.422 flat angles P-C4'-P energy: -10.955 tors. eta vs tors. theta energy: -15.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -118.582847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.582847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.582847 (E_RNA) where: Base-Base interactions energy: -54.934 where: short stacking energy: -42.520 Base-Backbone interact. energy: -0.109 local terms energy: -63.539878 where: bonds (distance) C4'-P energy: -18.877 bonds (distance) P-C4' energy: -19.821 flat angles C4'-P-C4' energy: -17.619 flat angles P-C4'-P energy: -5.536 tors. eta vs tors. theta energy: -1.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -160.938360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.938360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.938360 (E_RNA) where: Base-Base interactions energy: -96.612 where: short stacking energy: -54.503 Base-Backbone interact. energy: -0.256 local terms energy: -64.070201 where: bonds (distance) C4'-P energy: -11.180 bonds (distance) P-C4' energy: -20.850 flat angles C4'-P-C4' energy: -19.484 flat angles P-C4'-P energy: -9.207 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: 4 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -99.358174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.358174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.358174 (E_RNA) where: Base-Base interactions energy: -35.868 where: short stacking energy: -26.269 Base-Backbone interact. energy: -0.167 local terms energy: -63.323852 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -13.465 flat angles C4'-P-C4' energy: -16.885 flat angles P-C4'-P energy: -8.704 tors. eta vs tors. theta energy: -2.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -385.945415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.945415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.945415 (E_RNA) where: Base-Base interactions energy: -267.041 where: short stacking energy: -118.608 Base-Backbone interact. energy: 1.344 local terms energy: -120.248245 where: bonds (distance) C4'-P energy: -21.644 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -25.099 flat angles P-C4'-P energy: -14.803 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: 2, replica: 5 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -347.772847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.772847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.772847 (E_RNA) where: Base-Base interactions energy: -229.905 where: short stacking energy: -96.485 Base-Backbone interact. energy: -0.099 local terms energy: -117.768783 where: bonds (distance) C4'-P energy: -17.341 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -24.203 flat angles P-C4'-P energy: -14.688 tors. eta vs tors. theta energy: -34.098 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: 55 Temperature: 1.000000 Total energy: -285.837650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.837650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.837650 (E_RNA) where: Base-Base interactions energy: -181.362 where: short stacking energy: -89.460 Base-Backbone interact. energy: -0.258 local terms energy: -104.217868 where: bonds (distance) C4'-P energy: -18.393 bonds (distance) P-C4' energy: -16.905 flat angles C4'-P-C4' energy: -24.581 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -23.073 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: 9 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -257.010691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.010691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.010691 (E_RNA) where: Base-Base interactions energy: -148.429 where: short stacking energy: -84.203 Base-Backbone interact. energy: -0.151 local terms energy: -108.430314 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -18.274 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -26.984 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: 10 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -199.493805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.493805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.493805 (E_RNA) where: Base-Base interactions energy: -115.241 where: short stacking energy: -63.894 Base-Backbone interact. energy: -0.103 local terms energy: -84.149831 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -13.795 flat angles C4'-P-C4' energy: -27.519 flat angles P-C4'-P energy: -6.843 tors. eta vs tors. theta energy: -12.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -196.301779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.301779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.301779 (E_RNA) where: Base-Base interactions energy: -111.731 where: short stacking energy: -48.154 Base-Backbone interact. energy: -1.028 local terms energy: -83.542266 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -21.881 flat angles C4'-P-C4' energy: -19.332 flat angles P-C4'-P energy: -14.145 tors. eta vs tors. theta energy: -7.551 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: 6 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -140.214708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.214708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.214708 (E_RNA) where: Base-Base interactions energy: -56.613 where: short stacking energy: -56.613 Base-Backbone interact. energy: -0.045 local terms energy: -83.556673 where: bonds (distance) C4'-P energy: -17.154 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -18.110 flat angles P-C4'-P energy: -8.220 tors. eta vs tors. theta energy: -12.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -135.687886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.687886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.687886 (E_RNA) where: Base-Base interactions energy: -59.744 where: short stacking energy: -36.458 Base-Backbone interact. energy: -0.396 local terms energy: -75.547208 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -21.219 flat angles C4'-P-C4' energy: -14.306 flat angles P-C4'-P energy: -16.577 tors. eta vs tors. theta energy: -3.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -107.912135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.912135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.912135 (E_RNA) where: Base-Base interactions energy: -44.192 where: short stacking energy: -43.318 Base-Backbone interact. energy: -0.091 local terms energy: -63.629040 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -16.340 flat angles C4'-P-C4' energy: -22.247 flat angles P-C4'-P energy: -3.160 tors. eta vs tors. theta energy: -3.320 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: 4 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -104.339778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.339778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.339778 (E_RNA) where: Base-Base interactions energy: -43.349 where: short stacking energy: -30.498 Base-Backbone interact. energy: -0.387 local terms energy: -60.604289 where: bonds (distance) C4'-P energy: -18.114 bonds (distance) P-C4' energy: -19.913 flat angles C4'-P-C4' energy: -13.471 flat angles P-C4'-P energy: -6.107 tors. eta vs tors. theta energy: -2.999 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: 1, replica: 7 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -394.024642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.024642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.024642 (E_RNA) where: Base-Base interactions energy: -266.070 where: short stacking energy: -119.320 Base-Backbone interact. energy: 0.590 local terms energy: -128.544657 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -24.294 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -35.695 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: 5 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -362.690270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.690270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.690270 (E_RNA) where: Base-Base interactions energy: -242.218 where: short stacking energy: -101.915 Base-Backbone interact. energy: -1.061 local terms energy: -119.410541 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -21.386 flat angles C4'-P-C4' energy: -24.147 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -35.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -277.737837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.737837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.737837 (E_RNA) where: Base-Base interactions energy: -167.930 where: short stacking energy: -86.726 Base-Backbone interact. energy: -0.431 local terms energy: -109.376884 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -15.923 tors. eta vs tors. theta energy: -23.002 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: 1 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -266.751097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.751097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.751097 (E_RNA) where: Base-Base interactions energy: -165.076 where: short stacking energy: -82.632 Base-Backbone interact. energy: -0.322 local terms energy: -101.353677 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -19.617 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -20.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -208.697262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.697262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.697262 (E_RNA) where: Base-Base interactions energy: -130.182 where: short stacking energy: -68.689 Base-Backbone interact. energy: -0.372 local terms energy: -78.143185 where: bonds (distance) C4'-P energy: -13.801 bonds (distance) P-C4' energy: -17.382 flat angles C4'-P-C4' energy: -19.160 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: -12.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -197.004910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.004910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.004910 (E_RNA) where: Base-Base interactions energy: -116.381 where: short stacking energy: -62.913 Base-Backbone interact. energy: -0.220 local terms energy: -80.403855 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -19.005 flat angles C4'-P-C4' energy: -15.365 flat angles P-C4'-P energy: -10.848 tors. eta vs tors. theta energy: -17.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -136.526984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.526984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.526984 (E_RNA) where: Base-Base interactions energy: -53.060 where: short stacking energy: -39.688 Base-Backbone interact. energy: -0.048 local terms energy: -83.418871 where: bonds (distance) C4'-P energy: -19.733 bonds (distance) P-C4' energy: -17.534 flat angles C4'-P-C4' energy: -22.981 flat angles P-C4'-P energy: -15.123 tors. eta vs tors. theta energy: -8.048 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: 6 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -140.692044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.692044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.692044 (E_RNA) where: Base-Base interactions energy: -51.222 where: short stacking energy: -50.603 Base-Backbone interact. energy: 0.041 local terms energy: -89.511136 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -16.151 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -8.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -122.088314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.088314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.088314 (E_RNA) where: Base-Base interactions energy: -48.797 where: short stacking energy: -28.351 Base-Backbone interact. energy: 1.600 local terms energy: -74.892114 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -20.962 flat angles C4'-P-C4' energy: -23.099 flat angles P-C4'-P energy: -12.644 tors. eta vs tors. theta energy: 1.537 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: 2 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -97.985338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.985338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.985338 (E_RNA) where: Base-Base interactions energy: -30.594 where: short stacking energy: -19.480 Base-Backbone interact. energy: -0.339 local terms energy: -67.052043 where: bonds (distance) C4'-P energy: -17.369 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -21.056 flat angles P-C4'-P energy: -9.916 tors. eta vs tors. theta energy: 3.542 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: 57 Temperature: 0.900000 Total energy: -392.277746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.277746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.277746 (E_RNA) where: Base-Base interactions energy: -260.913 where: short stacking energy: -123.532 Base-Backbone interact. energy: -0.007 local terms energy: -131.357901 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -24.671 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -37.376 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: 5 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -365.986809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.986809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.986809 (E_RNA) where: Base-Base interactions energy: -247.481 where: short stacking energy: -108.649 Base-Backbone interact. energy: -0.014 local terms energy: -118.491866 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -20.767 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -34.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -293.874346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.874346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.874346 (E_RNA) where: Base-Base interactions energy: -184.126 where: short stacking energy: -89.916 Base-Backbone interact. energy: -0.085 local terms energy: -109.662760 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -24.111 flat angles P-C4'-P energy: -14.852 tors. eta vs tors. theta energy: -28.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -272.306956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.306956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.306956 (E_RNA) where: Base-Base interactions energy: -171.690 where: short stacking energy: -84.617 Base-Backbone interact. energy: -0.251 local terms energy: -100.365509 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -20.806 flat angles P-C4'-P energy: -13.168 tors. eta vs tors. theta energy: -19.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -217.046652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.046652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.046652 (E_RNA) where: Base-Base interactions energy: -132.602 where: short stacking energy: -76.855 Base-Backbone interact. energy: -1.585 local terms energy: -82.858795 where: bonds (distance) C4'-P energy: -11.914 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -14.442 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: -20.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -194.375102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.375102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.375102 (E_RNA) where: Base-Base interactions energy: -107.221 where: short stacking energy: -68.013 Base-Backbone interact. energy: -0.226 local terms energy: -86.928041 where: bonds (distance) C4'-P energy: -23.376 bonds (distance) P-C4' energy: -19.142 flat angles C4'-P-C4' energy: -21.230 flat angles P-C4'-P energy: -12.284 tors. eta vs tors. theta energy: -10.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -156.008311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.008311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.008311 (E_RNA) where: Base-Base interactions energy: -67.708 where: short stacking energy: -48.772 Base-Backbone interact. energy: -0.182 local terms energy: -88.118342 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -20.773 flat angles P-C4'-P energy: -14.447 tors. eta vs tors. theta energy: -6.216 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: 8, replica: 4 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -121.279349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.279349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.279349 (E_RNA) where: Base-Base interactions energy: -50.312 where: short stacking energy: -46.093 Base-Backbone interact. energy: -0.367 local terms energy: -70.600813 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -18.503 flat angles P-C4'-P energy: -8.154 tors. eta vs tors. theta energy: -0.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -111.654409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.654409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.654409 (E_RNA) where: Base-Base interactions energy: -42.552 where: short stacking energy: -35.317 Base-Backbone interact. energy: -0.536 local terms energy: -68.566472 where: bonds (distance) C4'-P energy: -17.114 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -21.611 flat angles P-C4'-P energy: -11.450 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: 10, replica: 2 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -111.528836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.528836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.528836 (E_RNA) where: Base-Base interactions energy: -29.213 where: short stacking energy: -21.059 Base-Backbone interact. energy: -0.254 local terms energy: -82.062090 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -22.917 flat angles P-C4'-P energy: -12.450 tors. eta vs tors. theta energy: -1.431 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: 5 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -362.845593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.845593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.845593 (E_RNA) where: Base-Base interactions energy: -238.411 where: short stacking energy: -104.311 Base-Backbone interact. energy: -0.929 local terms energy: -123.506270 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -21.544 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -34.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -388.829723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.829723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.829723 (E_RNA) where: Base-Base interactions energy: -260.885 where: short stacking energy: -111.473 Base-Backbone interact. energy: -0.357 local terms energy: -127.587395 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -25.076 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -39.467 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: 9 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -301.691048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.691048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.691048 (E_RNA) where: Base-Base interactions energy: -183.942 where: short stacking energy: -100.139 Base-Backbone interact. energy: -0.647 local terms energy: -117.102027 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -25.694 flat angles P-C4'-P energy: -14.209 tors. eta vs tors. theta energy: -33.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -265.981367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.981367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.981367 (E_RNA) where: Base-Base interactions energy: -168.195 where: short stacking energy: -83.956 Base-Backbone interact. energy: -0.639 local terms energy: -97.147372 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -22.960 flat angles C4'-P-C4' energy: -22.093 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -18.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -219.519045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.519045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.519045 (E_RNA) where: Base-Base interactions energy: -127.519 where: short stacking energy: -69.046 Base-Backbone interact. energy: 0.686 local terms energy: -92.685934 where: bonds (distance) C4'-P energy: -13.438 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -25.345 flat angles P-C4'-P energy: -12.133 tors. eta vs tors. theta energy: -18.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -187.329580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.329580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.329580 (E_RNA) where: Base-Base interactions energy: -107.124 where: short stacking energy: -59.234 Base-Backbone interact. energy: 0.540 local terms energy: -80.745657 where: bonds (distance) C4'-P energy: -12.950 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -20.581 flat angles P-C4'-P energy: -12.578 tors. eta vs tors. theta energy: -11.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -144.086416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.086416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.086416 (E_RNA) where: Base-Base interactions energy: -59.129 where: short stacking energy: -52.662 Base-Backbone interact. energy: -0.072 local terms energy: -84.886002 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -16.863 flat angles C4'-P-C4' energy: -20.775 flat angles P-C4'-P energy: -12.029 tors. eta vs tors. theta energy: -15.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -120.010685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.010685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.010685 (E_RNA) where: Base-Base interactions energy: -42.797 where: short stacking energy: -40.736 Base-Backbone interact. energy: 1.930 local terms energy: -79.143625 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -21.040 flat angles P-C4'-P energy: -8.394 tors. eta vs tors. theta energy: -5.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -121.285996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.285996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.285996 (E_RNA) where: Base-Base interactions energy: -58.120 where: short stacking energy: -34.827 Base-Backbone interact. energy: -0.480 local terms energy: -62.685792 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -10.758 flat angles P-C4'-P energy: -5.750 tors. eta vs tors. theta energy: -5.556 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: 2 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -104.281411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.281411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.281411 (E_RNA) where: Base-Base interactions energy: -29.450 where: short stacking energy: -26.166 Base-Backbone interact. energy: 0.118 local terms energy: -74.949428 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -16.486 flat angles P-C4'-P energy: -12.433 tors. eta vs tors. theta energy: 2.620 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: 1, replica: 5 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -353.189402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.189402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.189402 (E_RNA) where: Base-Base interactions energy: -235.817 where: short stacking energy: -87.342 Base-Backbone interact. energy: -0.303 local terms energy: -117.069565 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -22.551 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -28.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -386.745387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.745387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.745387 (E_RNA) where: Base-Base interactions energy: -279.184 where: short stacking energy: -122.744 Base-Backbone interact. energy: -0.005 local terms energy: -107.555739 where: bonds (distance) C4'-P energy: -18.042 bonds (distance) P-C4' energy: -11.542 flat angles C4'-P-C4' energy: -26.076 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: -35.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -294.602828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.602828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.602828 (E_RNA) where: Base-Base interactions energy: -189.159 where: short stacking energy: -89.996 Base-Backbone interact. energy: -0.475 local terms energy: -104.969522 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -21.551 flat angles C4'-P-C4' energy: -22.436 flat angles P-C4'-P energy: -13.500 tors. eta vs tors. theta energy: -26.140 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: 8 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -243.163697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.163697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.163697 (E_RNA) where: Base-Base interactions energy: -143.777 where: short stacking energy: -66.271 Base-Backbone interact. energy: -1.160 local terms energy: -98.227312 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -21.226 flat angles P-C4'-P energy: -16.828 tors. eta vs tors. theta energy: -16.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -257.382265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.382265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.382265 (E_RNA) where: Base-Base interactions energy: -168.437 where: short stacking energy: -65.531 Base-Backbone interact. energy: 2.344 local terms energy: -91.289335 where: bonds (distance) C4'-P energy: -15.250 bonds (distance) P-C4' energy: -20.470 flat angles C4'-P-C4' energy: -22.297 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -15.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -188.358649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.358649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.358649 (E_RNA) where: Base-Base interactions energy: -103.442 where: short stacking energy: -64.919 Base-Backbone interact. energy: 0.288 local terms energy: -85.204256 where: bonds (distance) C4'-P energy: -18.543 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -15.538 flat angles P-C4'-P energy: -12.859 tors. eta vs tors. theta energy: -13.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -132.084798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.084798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.084798 (E_RNA) where: Base-Base interactions energy: -67.040 where: short stacking energy: -36.689 Base-Backbone interact. energy: 1.397 local terms energy: -66.441575 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -19.498 flat angles C4'-P-C4' energy: -21.094 flat angles P-C4'-P energy: -4.718 tors. eta vs tors. theta energy: -0.313 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: 6 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -114.985024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.985024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.985024 (E_RNA) where: Base-Base interactions energy: -40.184 where: short stacking energy: -19.308 Base-Backbone interact. energy: -0.117 local terms energy: -74.684521 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -20.302 flat angles P-C4'-P energy: -10.702 tors. eta vs tors. theta energy: -0.949 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: 4 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -122.561090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.561090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.561090 (E_RNA) where: Base-Base interactions energy: -51.772 where: short stacking energy: -48.436 Base-Backbone interact. energy: -0.346 local terms energy: -70.443684 where: bonds (distance) C4'-P energy: -15.127 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -16.664 flat angles P-C4'-P energy: -13.150 tors. eta vs tors. theta energy: -8.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -104.502556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.502556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.502556 (E_RNA) where: Base-Base interactions energy: -42.244 where: short stacking energy: -40.940 Base-Backbone interact. energy: -0.279 local terms energy: -61.979443 where: bonds (distance) C4'-P energy: -13.661 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -12.963 flat angles P-C4'-P energy: -9.528 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: 1, replica: 7 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -400.290933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.290933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.290933 (E_RNA) where: Base-Base interactions energy: -273.907 where: short stacking energy: -126.535 Base-Backbone interact. energy: -0.001 local terms energy: -126.383719 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -21.755 flat angles C4'-P-C4' energy: -26.541 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -35.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -349.644560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.644560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.644560 (E_RNA) where: Base-Base interactions energy: -233.792 where: short stacking energy: -94.226 Base-Backbone interact. energy: -0.212 local terms energy: -115.640734 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -25.102 flat angles P-C4'-P energy: -13.317 tors. eta vs tors. theta energy: -33.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -304.112286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.112286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.112286 (E_RNA) where: Base-Base interactions energy: -197.358 where: short stacking energy: -101.226 Base-Backbone interact. energy: -0.067 local terms energy: -106.687529 where: bonds (distance) C4'-P energy: -18.996 bonds (distance) P-C4' energy: -17.687 flat angles C4'-P-C4' energy: -22.392 flat angles P-C4'-P energy: -16.184 tors. eta vs tors. theta energy: -31.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -213.909078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.909078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.909078 (E_RNA) where: Base-Base interactions energy: -125.625 where: short stacking energy: -65.830 Base-Backbone interact. energy: -0.347 local terms energy: -87.937533 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -16.100 flat angles P-C4'-P energy: -12.414 tors. eta vs tors. theta energy: -16.452 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: 10 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -206.117311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.117311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.117311 (E_RNA) where: Base-Base interactions energy: -116.159 where: short stacking energy: -61.253 Base-Backbone interact. energy: -0.686 local terms energy: -89.271587 where: bonds (distance) C4'-P energy: -18.115 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -23.303 flat angles P-C4'-P energy: -8.236 tors. eta vs tors. theta energy: -16.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -259.042451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.042451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.042451 (E_RNA) where: Base-Base interactions energy: -163.017 where: short stacking energy: -69.611 Base-Backbone interact. energy: -2.704 local terms energy: -93.322079 where: bonds (distance) C4'-P energy: -14.205 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -20.425 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -18.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -150.805196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.805196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.805196 (E_RNA) where: Base-Base interactions energy: -66.574 where: short stacking energy: -59.755 Base-Backbone interact. energy: -1.193 local terms energy: -83.037948 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -14.702 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -9.139 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: 60 Temperature: 1.250000 Total energy: -118.302941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.302941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.302941 (E_RNA) where: Base-Base interactions energy: -45.023 where: short stacking energy: -45.023 Base-Backbone interact. energy: -0.543 local terms energy: -72.737790 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -17.959 flat angles C4'-P-C4' energy: -10.221 flat angles P-C4'-P energy: -13.852 tors. eta vs tors. theta energy: -10.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -115.775032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.775032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.775032 (E_RNA) where: Base-Base interactions energy: -39.202 where: short stacking energy: -39.202 Base-Backbone interact. energy: -0.100 local terms energy: -76.472463 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -19.580 flat angles C4'-P-C4' energy: -15.988 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -5.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -100.363209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.363209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.363209 (E_RNA) where: Base-Base interactions energy: -33.847 where: short stacking energy: -22.335 Base-Backbone interact. energy: 3.215 local terms energy: -69.730938 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -22.960 flat angles P-C4'-P energy: -5.699 tors. eta vs tors. theta energy: 3.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -384.059636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.059636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.059636 (E_RNA) where: Base-Base interactions energy: -255.469 where: short stacking energy: -111.660 Base-Backbone interact. energy: -0.151 local terms energy: -128.439956 where: bonds (distance) C4'-P energy: -23.198 bonds (distance) P-C4' energy: -20.711 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -39.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -355.408904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.408904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.408904 (E_RNA) where: Base-Base interactions energy: -234.883 where: short stacking energy: -100.434 Base-Backbone interact. energy: -0.221 local terms energy: -120.305129 where: bonds (distance) C4'-P energy: -18.694 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: -35.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -323.462690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.462690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.462690 (E_RNA) where: Base-Base interactions energy: -198.225 where: short stacking energy: -100.528 Base-Backbone interact. energy: -0.003 local terms energy: -125.234638 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -24.307 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -35.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -211.536844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.536844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.536844 (E_RNA) where: Base-Base interactions energy: -121.859 where: short stacking energy: -74.112 Base-Backbone interact. energy: -0.090 local terms energy: -89.587791 where: bonds (distance) C4'-P energy: -19.802 bonds (distance) P-C4' energy: -13.776 flat angles C4'-P-C4' energy: -21.335 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -19.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -209.418217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.418217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.418217 (E_RNA) where: Base-Base interactions energy: -125.106 where: short stacking energy: -75.129 Base-Backbone interact. energy: 0.427 local terms energy: -84.738881 where: bonds (distance) C4'-P energy: -21.728 bonds (distance) P-C4' energy: -16.496 flat angles C4'-P-C4' energy: -20.881 flat angles P-C4'-P energy: -11.731 tors. eta vs tors. theta energy: -13.903 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: 6, replica: 1 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -233.907285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.907285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.907285 (E_RNA) where: Base-Base interactions energy: -146.212 where: short stacking energy: -80.544 Base-Backbone interact. energy: -0.289 local terms energy: -87.407112 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -14.031 flat angles C4'-P-C4' energy: -16.292 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -16.362 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: 7, replica: 6 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -145.951828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.951828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.951828 (E_RNA) where: Base-Base interactions energy: -67.782 where: short stacking energy: -53.198 Base-Backbone interact. energy: -0.288 local terms energy: -77.881779 where: bonds (distance) C4'-P energy: -17.979 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -19.270 flat angles P-C4'-P energy: -10.306 tors. eta vs tors. theta energy: -6.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -121.038989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.038989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.038989 (E_RNA) where: Base-Base interactions energy: -40.431 where: short stacking energy: -38.174 Base-Backbone interact. energy: -0.166 local terms energy: -80.442713 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -19.206 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: -2.557 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: 3 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -120.057746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.057746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.057746 (E_RNA) where: Base-Base interactions energy: -54.949 where: short stacking energy: -31.657 Base-Backbone interact. energy: -0.469 local terms energy: -64.639914 where: bonds (distance) C4'-P energy: -15.408 bonds (distance) P-C4' energy: -19.831 flat angles C4'-P-C4' energy: -21.958 flat angles P-C4'-P energy: -6.196 tors. eta vs tors. theta energy: -1.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -124.512577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.512577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.512577 (E_RNA) where: Base-Base interactions energy: -45.474 where: short stacking energy: -40.189 Base-Backbone interact. energy: -0.229 local terms energy: -78.810356 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -17.281 flat angles C4'-P-C4' energy: -21.445 flat angles P-C4'-P energy: -13.089 tors. eta vs tors. theta energy: -4.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -391.183793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.183793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.183793 (E_RNA) where: Base-Base interactions energy: -265.615 where: short stacking energy: -117.313 Base-Backbone interact. energy: -0.445 local terms energy: -125.124392 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -22.973 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -16.630 tors. eta vs tors. theta energy: -33.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -354.679115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.679115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.679115 (E_RNA) where: Base-Base interactions energy: -235.469 where: short stacking energy: -101.674 Base-Backbone interact. energy: -0.260 local terms energy: -118.950779 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -19.270 flat angles C4'-P-C4' energy: -21.784 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -33.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -304.998362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.998362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.998362 (E_RNA) where: Base-Base interactions energy: -187.386 where: short stacking energy: -101.141 Base-Backbone interact. energy: -0.300 local terms energy: -117.312760 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -22.936 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -26.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -249.210373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.210373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.210373 (E_RNA) where: Base-Base interactions energy: -146.776 where: short stacking energy: -85.304 Base-Backbone interact. energy: -0.039 local terms energy: -102.395303 where: bonds (distance) C4'-P energy: -18.992 bonds (distance) P-C4' energy: -21.404 flat angles C4'-P-C4' energy: -20.056 flat angles P-C4'-P energy: -15.574 tors. eta vs tors. theta energy: -26.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -258.568964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.568964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.568964 (E_RNA) where: Base-Base interactions energy: -161.108 where: short stacking energy: -78.443 Base-Backbone interact. energy: -0.451 local terms energy: -97.010186 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -19.997 flat angles C4'-P-C4' energy: -20.977 flat angles P-C4'-P energy: -12.692 tors. eta vs tors. theta energy: -19.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -210.401296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.401296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.401296 (E_RNA) where: Base-Base interactions energy: -121.939 where: short stacking energy: -68.830 Base-Backbone interact. energy: 0.818 local terms energy: -89.279963 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -18.677 flat angles C4'-P-C4' energy: -17.283 flat angles P-C4'-P energy: -14.040 tors. eta vs tors. theta energy: -18.676 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: 7, replica: 2 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -133.955800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.955800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.955800 (E_RNA) where: Base-Base interactions energy: -56.580 where: short stacking energy: -49.616 Base-Backbone interact. energy: 0.136 local terms energy: -77.511859 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -10.619 flat angles P-C4'-P energy: -15.834 tors. eta vs tors. theta energy: -10.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -126.709582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.709582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.709582 (E_RNA) where: Base-Base interactions energy: -35.868 where: short stacking energy: -32.946 Base-Backbone interact. energy: -1.034 local terms energy: -89.806842 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -23.400 flat angles P-C4'-P energy: -14.611 tors. eta vs tors. theta energy: -6.958 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: 9, replica: 4 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -107.839547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.839547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.839547 (E_RNA) where: Base-Base interactions energy: -29.951 where: short stacking energy: -28.694 Base-Backbone interact. energy: 0.528 local terms energy: -78.417115 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -21.493 flat angles C4'-P-C4' energy: -19.798 flat angles P-C4'-P energy: -11.898 tors. eta vs tors. theta energy: -2.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -110.375199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.375199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.375199 (E_RNA) where: Base-Base interactions energy: -44.079 where: short stacking energy: -34.439 Base-Backbone interact. energy: -1.085 local terms energy: -65.211610 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -10.671 flat angles C4'-P-C4' energy: -13.593 flat angles P-C4'-P energy: -14.741 tors. eta vs tors. theta energy: -3.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -395.721498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.721498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.721498 (E_RNA) where: Base-Base interactions energy: -269.156 where: short stacking energy: -125.479 Base-Backbone interact. energy: -0.057 local terms energy: -126.509076 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -26.547 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -38.671 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: 2, replica: 5 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -356.637974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.637974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.637974 (E_RNA) where: Base-Base interactions energy: -238.725 where: short stacking energy: -99.265 Base-Backbone interact. energy: -0.253 local terms energy: -117.660672 where: bonds (distance) C4'-P energy: -18.321 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -23.161 flat angles P-C4'-P energy: -16.297 tors. eta vs tors. theta energy: -33.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -284.089452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.089452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.089452 (E_RNA) where: Base-Base interactions energy: -181.560 where: short stacking energy: -95.378 Base-Backbone interact. energy: -0.198 local terms energy: -102.331689 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -22.485 flat angles C4'-P-C4' energy: -21.819 flat angles P-C4'-P energy: -8.348 tors. eta vs tors. theta energy: -30.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -270.172239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.172239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.172239 (E_RNA) where: Base-Base interactions energy: -176.937 where: short stacking energy: -86.095 Base-Backbone interact. energy: 2.100 local terms energy: -95.334499 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -19.687 flat angles C4'-P-C4' energy: -20.605 flat angles P-C4'-P energy: -13.705 tors. eta vs tors. theta energy: -16.593 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: 10 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -244.984028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.984028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.984028 (E_RNA) where: Base-Base interactions energy: -155.176 where: short stacking energy: -75.657 Base-Backbone interact. energy: -0.146 local terms energy: -89.662178 where: bonds (distance) C4'-P energy: -17.874 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -17.146 flat angles P-C4'-P energy: -12.346 tors. eta vs tors. theta energy: -17.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -215.785971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.785971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.785971 (E_RNA) where: Base-Base interactions energy: -118.847 where: short stacking energy: -69.740 Base-Backbone interact. energy: 0.283 local terms energy: -97.222149 where: bonds (distance) C4'-P energy: -17.962 bonds (distance) P-C4' energy: -20.490 flat angles C4'-P-C4' energy: -24.668 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: -17.783 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: 2 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -149.145115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.145115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.145115 (E_RNA) where: Base-Base interactions energy: -71.942 where: short stacking energy: -40.727 Base-Backbone interact. energy: 0.345 local terms energy: -77.547956 where: bonds (distance) C4'-P energy: -19.008 bonds (distance) P-C4' energy: -18.336 flat angles C4'-P-C4' energy: -13.323 flat angles P-C4'-P energy: -16.297 tors. eta vs tors. theta energy: -10.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -126.319622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.319622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.319622 (E_RNA) where: Base-Base interactions energy: -46.837 where: short stacking energy: -46.837 Base-Backbone interact. energy: 1.902 local terms energy: -81.384779 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -19.006 flat angles P-C4'-P energy: -6.985 tors. eta vs tors. theta energy: -9.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -113.036506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.036506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.036506 (E_RNA) where: Base-Base interactions energy: -41.087 where: short stacking energy: -36.762 Base-Backbone interact. energy: -0.222 local terms energy: -71.728044 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -17.435 flat angles P-C4'-P energy: -7.629 tors. eta vs tors. theta energy: -2.378 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: 3 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -112.385702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.385702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.385702 (E_RNA) where: Base-Base interactions energy: -41.085 where: short stacking energy: -40.910 Base-Backbone interact. energy: -0.118 local terms energy: -71.182488 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -14.642 flat angles P-C4'-P energy: -5.136 tors. eta vs tors. theta energy: -7.720 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: 1, replica: 7 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -390.116152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.116152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.116152 (E_RNA) where: Base-Base interactions energy: -261.904 where: short stacking energy: -121.192 Base-Backbone interact. energy: -0.949 local terms energy: -127.263225 where: bonds (distance) C4'-P energy: -19.418 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -17.093 tors. eta vs tors. theta energy: -38.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -332.506067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.506067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.506067 (E_RNA) where: Base-Base interactions energy: -226.583 where: short stacking energy: -92.353 Base-Backbone interact. energy: -0.499 local terms energy: -105.423598 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -21.120 flat angles P-C4'-P energy: -13.844 tors. eta vs tors. theta energy: -25.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -290.509125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.509125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.509125 (E_RNA) where: Base-Base interactions energy: -183.880 where: short stacking energy: -83.612 Base-Backbone interact. energy: -0.238 local terms energy: -106.391338 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -15.197 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -29.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -277.591186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.591186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.591186 (E_RNA) where: Base-Base interactions energy: -185.401 where: short stacking energy: -77.790 Base-Backbone interact. energy: -0.131 local terms energy: -92.058984 where: bonds (distance) C4'-P energy: -19.591 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -19.620 flat angles P-C4'-P energy: -10.042 tors. eta vs tors. theta energy: -20.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -256.540153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.540153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.540153 (E_RNA) where: Base-Base interactions energy: -165.689 where: short stacking energy: -80.321 Base-Backbone interact. energy: -0.226 local terms energy: -90.624489 where: bonds (distance) C4'-P energy: -9.947 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -23.758 flat angles P-C4'-P energy: -14.303 tors. eta vs tors. theta energy: -20.462 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: 64 Temperature: 1.150000 Total energy: -198.893797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.893797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.893797 (E_RNA) where: Base-Base interactions energy: -107.701 where: short stacking energy: -59.099 Base-Backbone interact. energy: -1.391 local terms energy: -89.802053 where: bonds (distance) C4'-P energy: -20.349 bonds (distance) P-C4' energy: -19.459 flat angles C4'-P-C4' energy: -20.769 flat angles P-C4'-P energy: -12.423 tors. eta vs tors. theta energy: -16.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -126.021675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.021675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.021675 (E_RNA) where: Base-Base interactions energy: -45.179 where: short stacking energy: -45.139 Base-Backbone interact. energy: -0.040 local terms energy: -80.803191 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -16.577 flat angles P-C4'-P energy: -12.807 tors. eta vs tors. theta energy: -5.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -159.246297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.246297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.246297 (E_RNA) where: Base-Base interactions energy: -78.209 where: short stacking energy: -54.196 Base-Backbone interact. energy: 1.075 local terms energy: -82.112482 where: bonds (distance) C4'-P energy: -18.134 bonds (distance) P-C4' energy: -19.665 flat angles C4'-P-C4' energy: -19.627 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: -9.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -122.401013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.401013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.401013 (E_RNA) where: Base-Base interactions energy: -57.772 where: short stacking energy: -41.164 Base-Backbone interact. energy: -0.208 local terms energy: -64.421531 where: bonds (distance) C4'-P energy: -18.791 bonds (distance) P-C4' energy: -21.117 flat angles C4'-P-C4' energy: -10.954 flat angles P-C4'-P energy: -11.731 tors. eta vs tors. theta energy: -1.829 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: 6 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -95.963155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.963155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.963155 (E_RNA) where: Base-Base interactions energy: -40.963 where: short stacking energy: -38.797 Base-Backbone interact. energy: 1.892 local terms energy: -56.892152 where: bonds (distance) C4'-P energy: -15.797 bonds (distance) P-C4' energy: -20.991 flat angles C4'-P-C4' energy: -12.674 flat angles P-C4'-P energy: -8.800 tors. eta vs tors. theta energy: 1.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -390.902461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.902461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.902461 (E_RNA) where: Base-Base interactions energy: -261.228 where: short stacking energy: -123.789 Base-Backbone interact. energy: 0.749 local terms energy: -130.423642 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -25.674 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -37.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -347.549772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.549772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.549772 (E_RNA) where: Base-Base interactions energy: -231.343 where: short stacking energy: -102.369 Base-Backbone interact. energy: -0.226 local terms energy: -115.980780 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -21.900 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -30.445 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: 3, replica: 1 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -292.242046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.242046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.242046 (E_RNA) where: Base-Base interactions energy: -179.458 where: short stacking energy: -95.895 Base-Backbone interact. energy: -0.292 local terms energy: -112.492091 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -23.570 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -30.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -294.764375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.764375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.764375 (E_RNA) where: Base-Base interactions energy: -183.049 where: short stacking energy: -89.194 Base-Backbone interact. energy: -0.024 local terms energy: -111.691412 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -21.855 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -25.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -250.100363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.100363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.100363 (E_RNA) where: Base-Base interactions energy: -154.570 where: short stacking energy: -74.610 Base-Backbone interact. energy: -0.521 local terms energy: -95.009443 where: bonds (distance) C4'-P energy: -16.794 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -8.694 tors. eta vs tors. theta energy: -21.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -198.772908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.772908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.772908 (E_RNA) where: Base-Base interactions energy: -110.766 where: short stacking energy: -40.137 Base-Backbone interact. energy: -1.020 local terms energy: -86.987223 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -19.541 flat angles P-C4'-P energy: -11.246 tors. eta vs tors. theta energy: -7.528 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: 7, replica: 4 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -133.872935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.872935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.872935 (E_RNA) where: Base-Base interactions energy: -49.028 where: short stacking energy: -39.567 Base-Backbone interact. energy: -0.324 local terms energy: -84.520394 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -19.891 flat angles C4'-P-C4' energy: -22.572 flat angles P-C4'-P energy: -13.764 tors. eta vs tors. theta energy: -10.159 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: 8, replica: 2 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -170.687028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.687028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.687028 (E_RNA) where: Base-Base interactions energy: -97.006 where: short stacking energy: -45.027 Base-Backbone interact. energy: -1.054 local terms energy: -72.626699 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -15.786 flat angles P-C4'-P energy: -6.441 tors. eta vs tors. theta energy: -3.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -113.938296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.938296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.938296 (E_RNA) where: Base-Base interactions energy: -40.535 where: short stacking energy: -38.790 Base-Backbone interact. energy: -0.291 local terms energy: -73.112306 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -21.701 flat angles C4'-P-C4' energy: -18.688 flat angles P-C4'-P energy: -9.398 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: 6 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -119.192090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.192090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.192090 (E_RNA) where: Base-Base interactions energy: -37.776 where: short stacking energy: -36.633 Base-Backbone interact. energy: -0.191 local terms energy: -81.224378 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -14.247 flat angles P-C4'-P energy: -16.934 tors. eta vs tors. theta energy: -6.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -390.013913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.013913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.013913 (E_RNA) where: Base-Base interactions energy: -261.262 where: short stacking energy: -119.661 Base-Backbone interact. energy: -0.346 local terms energy: -128.405712 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -37.757 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: 5 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -336.325363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.325363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.325363 (E_RNA) where: Base-Base interactions energy: -219.196 where: short stacking energy: -99.667 Base-Backbone interact. energy: -0.212 local terms energy: -116.917646 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -24.841 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -27.570 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: 9 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -297.785620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.785620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.785620 (E_RNA) where: Base-Base interactions energy: -184.810 where: short stacking energy: -78.084 Base-Backbone interact. energy: -1.043 local terms energy: -111.931765 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -24.199 flat angles P-C4'-P energy: -12.228 tors. eta vs tors. theta energy: -24.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -282.872516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.872516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.872516 (E_RNA) where: Base-Base interactions energy: -179.627 where: short stacking energy: -92.560 Base-Backbone interact. energy: -0.677 local terms energy: -102.568156 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -19.425 flat angles C4'-P-C4' energy: -22.347 flat angles P-C4'-P energy: -9.685 tors. eta vs tors. theta energy: -25.469 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: 5, replica: 8 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -249.239779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.239779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.239779 (E_RNA) where: Base-Base interactions energy: -157.912 where: short stacking energy: -84.710 Base-Backbone interact. energy: 3.350 local terms energy: -94.677593 where: bonds (distance) C4'-P energy: -17.858 bonds (distance) P-C4' energy: -18.149 flat angles C4'-P-C4' energy: -21.218 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -21.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -232.976162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.976162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.976162 (E_RNA) where: Base-Base interactions energy: -142.768 where: short stacking energy: -67.877 Base-Backbone interact. energy: 0.341 local terms energy: -90.549303 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -17.561 flat angles C4'-P-C4' energy: -21.726 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: -13.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -147.933558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.933558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.933558 (E_RNA) where: Base-Base interactions energy: -72.432 where: short stacking energy: -47.838 Base-Backbone interact. energy: -0.840 local terms energy: -74.660986 where: bonds (distance) C4'-P energy: -20.345 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -18.440 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -0.108 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: 4 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -150.411198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.411198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.411198 (E_RNA) where: Base-Base interactions energy: -81.019 where: short stacking energy: -38.407 Base-Backbone interact. energy: -0.109 local terms energy: -69.282759 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -19.743 flat angles P-C4'-P energy: -1.929 tors. eta vs tors. theta energy: -2.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -116.327030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.327030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.327030 (E_RNA) where: Base-Base interactions energy: -46.819 where: short stacking energy: -36.473 Base-Backbone interact. energy: -0.846 local terms energy: -68.661662 where: bonds (distance) C4'-P energy: -19.151 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -17.300 flat angles P-C4'-P energy: -11.186 tors. eta vs tors. theta energy: -2.533 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: 3 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -111.772340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.772340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.772340 (E_RNA) where: Base-Base interactions energy: -43.460 where: short stacking energy: -30.088 Base-Backbone interact. energy: 1.021 local terms energy: -69.333582 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -10.156 flat angles P-C4'-P energy: -12.845 tors. eta vs tors. theta energy: -0.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -394.755339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.755339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.755339 (E_RNA) where: Base-Base interactions energy: -267.150 where: short stacking energy: -118.588 Base-Backbone interact. energy: -0.001 local terms energy: -127.604537 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -23.583 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -37.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -339.374357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.374357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.374357 (E_RNA) where: Base-Base interactions energy: -225.793 where: short stacking energy: -88.801 Base-Backbone interact. energy: -0.309 local terms energy: -113.272321 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -22.258 flat angles C4'-P-C4' energy: -20.174 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -31.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -317.058762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.058762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.058762 (E_RNA) where: Base-Base interactions energy: -200.307 where: short stacking energy: -99.254 Base-Backbone interact. energy: -0.101 local terms energy: -116.650600 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -23.616 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -31.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -284.089963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.089963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.089963 (E_RNA) where: Base-Base interactions energy: -186.499 where: short stacking energy: -82.773 Base-Backbone interact. energy: -0.414 local terms energy: -97.176090 where: bonds (distance) C4'-P energy: -19.095 bonds (distance) P-C4' energy: -17.314 flat angles C4'-P-C4' energy: -19.440 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -22.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -264.990221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.990221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.990221 (E_RNA) where: Base-Base interactions energy: -169.530 where: short stacking energy: -82.280 Base-Backbone interact. energy: -0.104 local terms energy: -95.356297 where: bonds (distance) C4'-P energy: -17.506 bonds (distance) P-C4' energy: -20.465 flat angles C4'-P-C4' energy: -23.202 flat angles P-C4'-P energy: -11.781 tors. eta vs tors. theta energy: -22.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -241.427351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.427351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.427351 (E_RNA) where: Base-Base interactions energy: -141.824 where: short stacking energy: -71.050 Base-Backbone interact. energy: -0.822 local terms energy: -98.781230 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -17.654 flat angles P-C4'-P energy: -13.396 tors. eta vs tors. theta energy: -20.794 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: 7, replica: 2 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -132.321324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.321324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.321324 (E_RNA) where: Base-Base interactions energy: -54.280 where: short stacking energy: -39.534 Base-Backbone interact. energy: -2.559 local terms energy: -75.481989 where: bonds (distance) C4'-P energy: -20.921 bonds (distance) P-C4' energy: -22.184 flat angles C4'-P-C4' energy: -16.621 flat angles P-C4'-P energy: -11.165 tors. eta vs tors. theta energy: -4.591 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: 4 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -200.824439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.824439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.824439 (E_RNA) where: Base-Base interactions energy: -114.321 where: short stacking energy: -71.885 Base-Backbone interact. energy: -0.012 local terms energy: -86.490780 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -15.988 flat angles C4'-P-C4' energy: -23.082 flat angles P-C4'-P energy: -11.534 tors. eta vs tors. theta energy: -17.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -104.178237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.178237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.178237 (E_RNA) where: Base-Base interactions energy: -30.441 where: short stacking energy: -14.097 Base-Backbone interact. energy: -0.358 local terms energy: -73.379387 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -23.005 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: 7.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -112.018974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.018974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.018974 (E_RNA) where: Base-Base interactions energy: -36.011 where: short stacking energy: -15.724 Base-Backbone interact. energy: -1.220 local terms energy: -74.787842 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -18.303 flat angles P-C4'-P energy: -8.156 tors. eta vs tors. theta energy: -4.720 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: 1, replica: 5 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -358.490138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.490138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.490138 (E_RNA) where: Base-Base interactions energy: -240.394 where: short stacking energy: -96.137 Base-Backbone interact. energy: -0.023 local terms energy: -118.073303 where: bonds (distance) C4'-P energy: -21.277 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -21.708 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -31.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -390.076161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.076161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.076161 (E_RNA) where: Base-Base interactions energy: -266.383 where: short stacking energy: -123.541 Base-Backbone interact. energy: -0.437 local terms energy: -123.255719 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -22.200 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -39.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -325.835292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.835292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.835292 (E_RNA) where: Base-Base interactions energy: -211.108 where: short stacking energy: -103.701 Base-Backbone interact. energy: -0.130 local terms energy: -114.597364 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -19.763 flat angles P-C4'-P energy: -17.221 tors. eta vs tors. theta energy: -33.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -289.999987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.999987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.999987 (E_RNA) where: Base-Base interactions energy: -195.425 where: short stacking energy: -89.435 Base-Backbone interact. energy: 0.050 local terms energy: -94.625223 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -21.338 flat angles C4'-P-C4' energy: -18.172 flat angles P-C4'-P energy: -14.230 tors. eta vs tors. theta energy: -22.253 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: 1 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -259.094478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.094478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.094478 (E_RNA) where: Base-Base interactions energy: -164.308 where: short stacking energy: -79.045 Base-Backbone interact. energy: -1.009 local terms energy: -93.777416 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -18.162 flat angles C4'-P-C4' energy: -20.298 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: -19.903 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: 6, replica: 10 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -266.966464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.966464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.966464 (E_RNA) where: Base-Base interactions energy: -175.991 where: short stacking energy: -72.645 Base-Backbone interact. energy: 1.222 local terms energy: -92.196873 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -16.695 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: -15.086 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: 7, replica: 4 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -187.286562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.286562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.286562 (E_RNA) where: Base-Base interactions energy: -96.063 where: short stacking energy: -58.758 Base-Backbone interact. energy: -0.847 local terms energy: -90.376663 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -21.957 flat angles P-C4'-P energy: -10.807 tors. eta vs tors. theta energy: -11.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -115.673508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.673508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.673508 (E_RNA) where: Base-Base interactions energy: -38.704 where: short stacking energy: -29.550 Base-Backbone interact. energy: -1.213 local terms energy: -75.756351 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -16.170 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -0.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -115.080865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.080865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.080865 (E_RNA) where: Base-Base interactions energy: -47.507 where: short stacking energy: -41.997 Base-Backbone interact. energy: -0.181 local terms energy: -67.392209 where: bonds (distance) C4'-P energy: -24.034 bonds (distance) P-C4' energy: -14.005 flat angles C4'-P-C4' energy: -17.855 flat angles P-C4'-P energy: -8.299 tors. eta vs tors. theta energy: -3.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -121.749014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.749014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.749014 (E_RNA) where: Base-Base interactions energy: -50.767 where: short stacking energy: -46.838 Base-Backbone interact. energy: -1.344 local terms energy: -69.638120 where: bonds (distance) C4'-P energy: -17.738 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -16.206 flat angles P-C4'-P energy: -4.342 tors. eta vs tors. theta energy: -9.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -349.951527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.951527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.951527 (E_RNA) where: Base-Base interactions energy: -233.909 where: short stacking energy: -93.830 Base-Backbone interact. energy: -0.872 local terms energy: -115.170595 where: bonds (distance) C4'-P energy: -17.950 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -21.536 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -30.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -384.037917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.037917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.037917 (E_RNA) where: Base-Base interactions energy: -264.920 where: short stacking energy: -112.655 Base-Backbone interact. energy: -0.163 local terms energy: -118.955249 where: bonds (distance) C4'-P energy: -18.251 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -9.473 tors. eta vs tors. theta energy: -39.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -332.384798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.384798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.384798 (E_RNA) where: Base-Base interactions energy: -209.489 where: short stacking energy: -98.950 Base-Backbone interact. energy: -0.724 local terms energy: -122.171798 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -24.109 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -35.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -296.831209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.831209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.831209 (E_RNA) where: Base-Base interactions energy: -195.401 where: short stacking energy: -90.542 Base-Backbone interact. energy: -0.148 local terms energy: -101.282177 where: bonds (distance) C4'-P energy: -16.682 bonds (distance) P-C4' energy: -20.994 flat angles C4'-P-C4' energy: -20.452 flat angles P-C4'-P energy: -15.510 tors. eta vs tors. theta energy: -27.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -272.276761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.276761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.276761 (E_RNA) where: Base-Base interactions energy: -175.557 where: short stacking energy: -85.366 Base-Backbone interact. energy: 0.132 local terms energy: -96.851697 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -16.736 flat angles C4'-P-C4' energy: -22.309 flat angles P-C4'-P energy: -10.339 tors. eta vs tors. theta energy: -26.520 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: 10 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -278.356880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.356880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.356880 (E_RNA) where: Base-Base interactions energy: -181.744 where: short stacking energy: -75.891 Base-Backbone interact. energy: -0.330 local terms energy: -96.282963 where: bonds (distance) C4'-P energy: -20.308 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -9.272 tors. eta vs tors. theta energy: -19.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -181.860957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.860957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.860957 (E_RNA) where: Base-Base interactions energy: -95.876 where: short stacking energy: -56.800 Base-Backbone interact. energy: 0.887 local terms energy: -86.871410 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -20.043 flat angles C4'-P-C4' energy: -17.052 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -13.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -131.517157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.517157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.517157 (E_RNA) where: Base-Base interactions energy: -48.560 where: short stacking energy: -45.064 Base-Backbone interact. energy: -0.853 local terms energy: -82.104090 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -18.491 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -1.559 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: 9, replica: 2 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -117.677221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.677221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.677221 (E_RNA) where: Base-Base interactions energy: -44.312 where: short stacking energy: -38.735 Base-Backbone interact. energy: -0.262 local terms energy: -73.103454 where: bonds (distance) C4'-P energy: -20.138 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -19.783 flat angles P-C4'-P energy: -16.135 tors. eta vs tors. theta energy: 1.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -109.050623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.050623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.050623 (E_RNA) where: Base-Base interactions energy: -41.478 where: short stacking energy: -33.442 Base-Backbone interact. energy: 0.315 local terms energy: -67.887679 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -18.483 flat angles P-C4'-P energy: -9.810 tors. eta vs tors. theta energy: 1.613 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: 1, replica: 7 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -391.466221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.466221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.466221 (E_RNA) where: Base-Base interactions energy: -261.332 where: short stacking energy: -122.203 Base-Backbone interact. energy: -0.579 local terms energy: -129.555099 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -26.480 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -36.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -349.585582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.585582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.585582 (E_RNA) where: Base-Base interactions energy: -231.962 where: short stacking energy: -102.249 Base-Backbone interact. energy: -0.026 local terms energy: -117.597433 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -23.160 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -14.080 tors. eta vs tors. theta energy: -32.243 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: 3, replica: 8 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -286.616316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.616316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.616316 (E_RNA) where: Base-Base interactions energy: -189.753 where: short stacking energy: -86.199 Base-Backbone interact. energy: -0.098 local terms energy: -96.764583 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -19.941 flat angles C4'-P-C4' energy: -24.960 flat angles P-C4'-P energy: -8.122 tors. eta vs tors. theta energy: -21.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -289.447805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.447805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.447805 (E_RNA) where: Base-Base interactions energy: -174.632 where: short stacking energy: -87.860 Base-Backbone interact. energy: -0.264 local terms energy: -114.551334 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -22.071 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -23.379 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: 5, replica: 10 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -287.600684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.600684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.600684 (E_RNA) where: Base-Base interactions energy: -184.436 where: short stacking energy: -79.234 Base-Backbone interact. energy: -0.161 local terms energy: -103.003731 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -25.660 flat angles P-C4'-P energy: -13.605 tors. eta vs tors. theta energy: -20.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -263.038476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.038476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.038476 (E_RNA) where: Base-Base interactions energy: -168.160 where: short stacking energy: -79.169 Base-Backbone interact. energy: -1.365 local terms energy: -93.513400 where: bonds (distance) C4'-P energy: -17.776 bonds (distance) P-C4' energy: -18.209 flat angles C4'-P-C4' energy: -18.734 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -20.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -131.826722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.826722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.826722 (E_RNA) where: Base-Base interactions energy: -54.348 where: short stacking energy: -30.992 Base-Backbone interact. energy: -0.922 local terms energy: -76.555839 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -17.594 flat angles C4'-P-C4' energy: -21.672 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: -0.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -175.076955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.076955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.076955 (E_RNA) where: Base-Base interactions energy: -87.027 where: short stacking energy: -36.130 Base-Backbone interact. energy: -0.135 local terms energy: -87.915564 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -18.848 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -4.557 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: 6 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -116.851371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.851371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.851371 (E_RNA) where: Base-Base interactions energy: -52.703 where: short stacking energy: -42.924 Base-Backbone interact. energy: -0.076 local terms energy: -64.072381 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -14.788 flat angles C4'-P-C4' energy: -11.617 flat angles P-C4'-P energy: -10.620 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: 10, replica: 2 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -106.661049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.661049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.661049 (E_RNA) where: Base-Base interactions energy: -53.075 where: short stacking energy: -47.543 Base-Backbone interact. energy: -0.218 local terms energy: -53.368288 where: bonds (distance) C4'-P energy: -9.625 bonds (distance) P-C4' energy: -18.121 flat angles C4'-P-C4' energy: -16.812 flat angles P-C4'-P energy: -7.387 tors. eta vs tors. theta energy: -1.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -394.509032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.509032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.509032 (E_RNA) where: Base-Base interactions energy: -275.784 where: short stacking energy: -129.997 Base-Backbone interact. energy: -0.003 local terms energy: -118.722229 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -17.823 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -14.784 tors. eta vs tors. theta energy: -38.302 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: 2, replica: 5 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -336.275749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.275749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.275749 (E_RNA) where: Base-Base interactions energy: -224.548 where: short stacking energy: -100.514 Base-Backbone interact. energy: -0.748 local terms energy: -110.979576 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -21.956 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: -28.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -354.834786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.834786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.834786 (E_RNA) where: Base-Base interactions energy: -237.750 where: short stacking energy: -105.951 Base-Backbone interact. energy: -0.013 local terms energy: -117.070982 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -22.427 flat angles C4'-P-C4' energy: -22.883 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -29.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -301.702331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.702331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.702331 (E_RNA) where: Base-Base interactions energy: -195.675 where: short stacking energy: -86.191 Base-Backbone interact. energy: -0.262 local terms energy: -105.765463 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -19.500 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -27.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -277.175050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.175050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.175050 (E_RNA) where: Base-Base interactions energy: -167.296 where: short stacking energy: -88.796 Base-Backbone interact. energy: -0.829 local terms energy: -109.050240 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -23.671 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -26.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -251.154020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.154020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.154020 (E_RNA) where: Base-Base interactions energy: -148.672 where: short stacking energy: -75.288 Base-Backbone interact. energy: 1.946 local terms energy: -104.428775 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -21.251 flat angles C4'-P-C4' energy: -23.483 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -18.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -133.086938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.086938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.086938 (E_RNA) where: Base-Base interactions energy: -54.693 where: short stacking energy: -47.717 Base-Backbone interact. energy: -0.508 local terms energy: -77.886324 where: bonds (distance) C4'-P energy: -12.949 bonds (distance) P-C4' energy: -20.829 flat angles C4'-P-C4' energy: -22.339 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -6.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -132.620432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.620432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.620432 (E_RNA) where: Base-Base interactions energy: -54.138 where: short stacking energy: -40.013 Base-Backbone interact. energy: -1.951 local terms energy: -76.530862 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -19.583 flat angles P-C4'-P energy: -11.705 tors. eta vs tors. theta energy: 0.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -113.613959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.613959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.613959 (E_RNA) where: Base-Base interactions energy: -41.984 where: short stacking energy: -33.675 Base-Backbone interact. energy: 0.624 local terms energy: -72.253752 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -19.056 flat angles C4'-P-C4' energy: -13.586 flat angles P-C4'-P energy: -15.188 tors. eta vs tors. theta energy: -2.479 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: 10, replica: 2 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -112.618512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.618512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.618512 (E_RNA) where: Base-Base interactions energy: -42.078 where: short stacking energy: -42.078 Base-Backbone interact. energy: -0.402 local terms energy: -70.138842 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -10.150 flat angles C4'-P-C4' energy: -21.607 flat angles P-C4'-P energy: -9.740 tors. eta vs tors. theta energy: -7.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -390.392102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.392102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.392102 (E_RNA) where: Base-Base interactions energy: -269.229 where: short stacking energy: -121.775 Base-Backbone interact. energy: -0.022 local terms energy: -121.140742 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -23.216 flat angles P-C4'-P energy: -18.113 tors. eta vs tors. theta energy: -34.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -360.293187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.293187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.293187 (E_RNA) where: Base-Base interactions energy: -246.362 where: short stacking energy: -104.661 Base-Backbone interact. energy: 0.045 local terms energy: -113.976931 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -19.656 flat angles C4'-P-C4' energy: -22.250 flat angles P-C4'-P energy: -19.200 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: 3, replica: 8 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -365.450788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.450788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.450788 (E_RNA) where: Base-Base interactions energy: -249.701 where: short stacking energy: -107.939 Base-Backbone interact. energy: -0.028 local terms energy: -115.721561 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -22.098 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -30.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -319.814616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.814616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.814616 (E_RNA) where: Base-Base interactions energy: -200.216 where: short stacking energy: -95.004 Base-Backbone interact. energy: -1.257 local terms energy: -118.341747 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -19.075 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -27.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -297.654549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.654549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.654549 (E_RNA) where: Base-Base interactions energy: -185.759 where: short stacking energy: -83.182 Base-Backbone interact. energy: -0.353 local terms energy: -111.542647 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -20.111 flat angles C4'-P-C4' energy: -24.069 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -26.407 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: 6, replica: 1 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -261.861583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.861583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.861583 (E_RNA) where: Base-Base interactions energy: -163.670 where: short stacking energy: -87.194 Base-Backbone interact. energy: -0.107 local terms energy: -98.085333 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -20.467 flat angles C4'-P-C4' energy: -19.752 flat angles P-C4'-P energy: -14.052 tors. eta vs tors. theta energy: -20.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -151.956300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.956300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.956300 (E_RNA) where: Base-Base interactions energy: -62.139 where: short stacking energy: -47.724 Base-Backbone interact. energy: -0.244 local terms energy: -89.573029 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -21.587 flat angles P-C4'-P energy: -13.480 tors. eta vs tors. theta energy: -10.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -119.833018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.833018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.833018 (E_RNA) where: Base-Base interactions energy: -45.144 where: short stacking energy: -37.302 Base-Backbone interact. energy: -2.284 local terms energy: -72.404650 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -17.105 flat angles P-C4'-P energy: -8.575 tors. eta vs tors. theta energy: -5.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -123.253525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.253525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.253525 (E_RNA) where: Base-Base interactions energy: -53.109 where: short stacking energy: -49.104 Base-Backbone interact. energy: -0.394 local terms energy: -69.750274 where: bonds (distance) C4'-P energy: -12.808 bonds (distance) P-C4' energy: -20.442 flat angles C4'-P-C4' energy: -13.517 flat angles P-C4'-P energy: -12.902 tors. eta vs tors. theta energy: -10.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -120.785519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.785519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.785519 (E_RNA) where: Base-Base interactions energy: -45.890 where: short stacking energy: -37.456 Base-Backbone interact. energy: -0.177 local terms energy: -74.718711 where: bonds (distance) C4'-P energy: -18.706 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -14.882 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -3.111 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: 73 Temperature: 0.900000 Total energy: -388.027114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.027114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.027114 (E_RNA) where: Base-Base interactions energy: -259.316 where: short stacking energy: -116.410 Base-Backbone interact. energy: -0.410 local terms energy: -128.301507 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -25.926 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -37.568 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: 2, replica: 8 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -363.547823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.547823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.547823 (E_RNA) where: Base-Base interactions energy: -244.199 where: short stacking energy: -108.124 Base-Backbone interact. energy: 0.305 local terms energy: -119.653204 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -14.618 tors. eta vs tors. theta energy: -29.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -333.528261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.528261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.528261 (E_RNA) where: Base-Base interactions energy: -225.048 where: short stacking energy: -91.883 Base-Backbone interact. energy: -1.247 local terms energy: -107.232606 where: bonds (distance) C4'-P energy: -13.693 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -22.773 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -29.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -284.127972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.127972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.127972 (E_RNA) where: Base-Base interactions energy: -174.482 where: short stacking energy: -87.279 Base-Backbone interact. energy: -0.433 local terms energy: -109.212803 where: bonds (distance) C4'-P energy: -16.794 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -24.486 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -24.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -294.618195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.618195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.618195 (E_RNA) where: Base-Base interactions energy: -197.849 where: short stacking energy: -90.863 Base-Backbone interact. energy: -1.444 local terms energy: -95.325068 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -14.565 flat angles C4'-P-C4' energy: -19.784 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -23.539 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: 1 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -253.868361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.868361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.868361 (E_RNA) where: Base-Base interactions energy: -178.857 where: short stacking energy: -78.043 Base-Backbone interact. energy: -0.703 local terms energy: -74.308441 where: bonds (distance) C4'-P energy: -13.028 bonds (distance) P-C4' energy: -15.566 flat angles C4'-P-C4' energy: -18.832 flat angles P-C4'-P energy: -10.769 tors. eta vs tors. theta energy: -16.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -143.693873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.693873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.693873 (E_RNA) where: Base-Base interactions energy: -66.021 where: short stacking energy: -54.876 Base-Backbone interact. energy: 0.452 local terms energy: -78.124865 where: bonds (distance) C4'-P energy: -18.317 bonds (distance) P-C4' energy: -16.166 flat angles C4'-P-C4' energy: -20.026 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -4.359 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: 8, replica: 2 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -125.663509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.663509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.663509 (E_RNA) where: Base-Base interactions energy: -55.822 where: short stacking energy: -42.238 Base-Backbone interact. energy: 0.257 local terms energy: -70.097704 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -20.592 flat angles P-C4'-P energy: -1.793 tors. eta vs tors. theta energy: -3.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -121.713408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.713408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.713408 (E_RNA) where: Base-Base interactions energy: -38.840 where: short stacking energy: -38.840 Base-Backbone interact. energy: -0.224 local terms energy: -82.650263 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -14.823 flat angles P-C4'-P energy: -11.312 tors. eta vs tors. theta energy: -12.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -110.238928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.238928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.238928 (E_RNA) where: Base-Base interactions energy: -41.164 where: short stacking energy: -27.424 Base-Backbone interact. energy: -1.076 local terms energy: -67.999117 where: bonds (distance) C4'-P energy: -13.676 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -19.108 flat angles P-C4'-P energy: -8.809 tors. eta vs tors. theta energy: -3.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -398.928722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.928722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.928722 (E_RNA) where: Base-Base interactions energy: -266.590 where: short stacking energy: -124.749 Base-Backbone interact. energy: -0.009 local terms energy: -132.330073 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -16.736 tors. eta vs tors. theta energy: -39.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -358.198752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.198752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.198752 (E_RNA) where: Base-Base interactions energy: -239.149 where: short stacking energy: -105.158 Base-Backbone interact. energy: 0.076 local terms energy: -119.125723 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -26.447 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -29.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -332.771567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.771567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.771567 (E_RNA) where: Base-Base interactions energy: -236.452 where: short stacking energy: -89.829 Base-Backbone interact. energy: -0.066 local terms energy: -96.253766 where: bonds (distance) C4'-P energy: -11.074 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -19.785 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: -23.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -280.264095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.264095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.264095 (E_RNA) where: Base-Base interactions energy: -189.499 where: short stacking energy: -95.415 Base-Backbone interact. energy: -0.271 local terms energy: -90.493934 where: bonds (distance) C4'-P energy: -18.465 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -14.615 flat angles P-C4'-P energy: -12.233 tors. eta vs tors. theta energy: -24.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -286.915243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.915243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.915243 (E_RNA) where: Base-Base interactions energy: -186.916 where: short stacking energy: -92.057 Base-Backbone interact. energy: -3.346 local terms energy: -96.653887 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -18.679 flat angles P-C4'-P energy: -13.047 tors. eta vs tors. theta energy: -20.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -249.597461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.597461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.597461 (E_RNA) where: Base-Base interactions energy: -159.982 where: short stacking energy: -68.134 Base-Backbone interact. energy: -0.599 local terms energy: -89.016058 where: bonds (distance) C4'-P energy: -17.292 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -21.602 flat angles P-C4'-P energy: -11.669 tors. eta vs tors. theta energy: -16.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -132.197407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.197407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.197407 (E_RNA) where: Base-Base interactions energy: -50.632 where: short stacking energy: -49.613 Base-Backbone interact. energy: -0.126 local terms energy: -81.439488 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -18.743 flat angles P-C4'-P energy: -10.879 tors. eta vs tors. theta energy: -7.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -124.913422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.913422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.913422 (E_RNA) where: Base-Base interactions energy: -49.270 where: short stacking energy: -47.391 Base-Backbone interact. energy: -0.034 local terms energy: -75.609103 where: bonds (distance) C4'-P energy: -15.953 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -15.386 flat angles P-C4'-P energy: -14.179 tors. eta vs tors. theta energy: -7.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -111.875036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.875036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.875036 (E_RNA) where: Base-Base interactions energy: -27.346 where: short stacking energy: -27.346 Base-Backbone interact. energy: -0.274 local terms energy: -84.254363 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -20.063 flat angles C4'-P-C4' energy: -20.305 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: -4.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -115.772490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.772490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.772490 (E_RNA) where: Base-Base interactions energy: -42.981 where: short stacking energy: -34.361 Base-Backbone interact. energy: -0.106 local terms energy: -72.685913 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -15.308 flat angles C4'-P-C4' energy: -22.790 flat angles P-C4'-P energy: -5.575 tors. eta vs tors. theta energy: -5.094 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: 75 Temperature: 0.900000 Total energy: -386.504130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.504130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.504130 (E_RNA) where: Base-Base interactions energy: -267.294 where: short stacking energy: -125.405 Base-Backbone interact. energy: -0.002 local terms energy: -119.208413 where: bonds (distance) C4'-P energy: -16.405 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -27.251 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -37.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -362.661807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.661807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.661807 (E_RNA) where: Base-Base interactions energy: -250.024 where: short stacking energy: -98.844 Base-Backbone interact. energy: -0.717 local terms energy: -111.920917 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -22.548 flat angles P-C4'-P energy: -12.652 tors. eta vs tors. theta energy: -31.123 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: 3, replica: 8 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -349.081812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.081812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.081812 (E_RNA) where: Base-Base interactions energy: -237.273 where: short stacking energy: -104.102 Base-Backbone interact. energy: 0.540 local terms energy: -112.348838 where: bonds (distance) C4'-P energy: -13.466 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -24.610 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -31.691 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: 9 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -304.457210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.457210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.457210 (E_RNA) where: Base-Base interactions energy: -194.533 where: short stacking energy: -90.420 Base-Backbone interact. energy: -2.659 local terms energy: -107.264409 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -21.494 flat angles C4'-P-C4' energy: -23.273 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -25.539 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: 5, replica: 10 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -285.653826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.653826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.653826 (E_RNA) where: Base-Base interactions energy: -190.806 where: short stacking energy: -86.873 Base-Backbone interact. energy: -0.605 local terms energy: -94.242031 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -20.890 flat angles P-C4'-P energy: -12.580 tors. eta vs tors. theta energy: -16.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -262.756450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.756450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.756450 (E_RNA) where: Base-Base interactions energy: -174.812 where: short stacking energy: -81.227 Base-Backbone interact. energy: -0.375 local terms energy: -87.569171 where: bonds (distance) C4'-P energy: -22.590 bonds (distance) P-C4' energy: -21.416 flat angles C4'-P-C4' energy: -16.022 flat angles P-C4'-P energy: -5.869 tors. eta vs tors. theta energy: -21.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -136.458529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.458529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.458529 (E_RNA) where: Base-Base interactions energy: -67.805 where: short stacking energy: -49.803 Base-Backbone interact. energy: 0.620 local terms energy: -69.273787 where: bonds (distance) C4'-P energy: -12.509 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -19.076 flat angles P-C4'-P energy: -10.549 tors. eta vs tors. theta energy: -6.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -136.596709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.596709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.596709 (E_RNA) where: Base-Base interactions energy: -55.192 where: short stacking energy: -36.752 Base-Backbone interact. energy: -0.281 local terms energy: -81.123283 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -21.325 flat angles P-C4'-P energy: -10.747 tors. eta vs tors. theta energy: -8.011 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: 6 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -108.752702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.752702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.752702 (E_RNA) where: Base-Base interactions energy: -35.269 where: short stacking energy: -35.269 Base-Backbone interact. energy: -0.324 local terms energy: -73.159439 where: bonds (distance) C4'-P energy: -17.808 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -14.263 flat angles P-C4'-P energy: -14.244 tors. eta vs tors. theta energy: -3.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -120.642306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.642306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.642306 (E_RNA) where: Base-Base interactions energy: -41.728 where: short stacking energy: -37.237 Base-Backbone interact. energy: -0.302 local terms energy: -78.612268 where: bonds (distance) C4'-P energy: -18.414 bonds (distance) P-C4' energy: -17.963 flat angles C4'-P-C4' energy: -20.151 flat angles P-C4'-P energy: -14.343 tors. eta vs tors. theta energy: -7.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -363.226681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.226681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.226681 (E_RNA) where: Base-Base interactions energy: -255.319 where: short stacking energy: -103.539 Base-Backbone interact. energy: -0.401 local terms energy: -107.506738 where: bonds (distance) C4'-P energy: -17.338 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -24.125 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -30.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -384.108426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.108426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.108426 (E_RNA) where: Base-Base interactions energy: -271.553 where: short stacking energy: -117.404 Base-Backbone interact. energy: 0.868 local terms energy: -113.423225 where: bonds (distance) C4'-P energy: -15.636 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -22.406 flat angles P-C4'-P energy: -16.338 tors. eta vs tors. theta energy: -34.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -348.497770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.497770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.497770 (E_RNA) where: Base-Base interactions energy: -237.674 where: short stacking energy: -105.222 Base-Backbone interact. energy: -0.753 local terms energy: -110.070681 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -21.266 flat angles C4'-P-C4' energy: -19.874 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -29.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -288.976069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.976069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.976069 (E_RNA) where: Base-Base interactions energy: -184.252 where: short stacking energy: -86.515 Base-Backbone interact. energy: 0.141 local terms energy: -104.864391 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -21.786 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -21.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -269.357640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.357640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.357640 (E_RNA) where: Base-Base interactions energy: -170.716 where: short stacking energy: -83.739 Base-Backbone interact. energy: -1.248 local terms energy: -97.393269 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -18.928 flat angles C4'-P-C4' energy: -18.461 flat angles P-C4'-P energy: -12.873 tors. eta vs tors. theta energy: -24.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -287.238098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.238098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.238098 (E_RNA) where: Base-Base interactions energy: -181.229 where: short stacking energy: -85.834 Base-Backbone interact. energy: -0.017 local terms energy: -105.992389 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -22.927 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -20.551 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: 2 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -122.747424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.747424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.747424 (E_RNA) where: Base-Base interactions energy: -52.169 where: short stacking energy: -43.308 Base-Backbone interact. energy: -0.321 local terms energy: -70.257300 where: bonds (distance) C4'-P energy: -19.568 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -17.146 flat angles P-C4'-P energy: -4.068 tors. eta vs tors. theta energy: -7.454 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: 4 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -126.496134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.496134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.496134 (E_RNA) where: Base-Base interactions energy: -54.113 where: short stacking energy: -44.716 Base-Backbone interact. energy: -0.522 local terms energy: -71.861581 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -20.638 flat angles C4'-P-C4' energy: -16.845 flat angles P-C4'-P energy: -10.969 tors. eta vs tors. theta energy: -3.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -110.105864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.105864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.105864 (E_RNA) where: Base-Base interactions energy: -37.854 where: short stacking energy: -36.958 Base-Backbone interact. energy: -0.169 local terms energy: -72.083036 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -17.067 flat angles C4'-P-C4' energy: -21.534 flat angles P-C4'-P energy: -7.487 tors. eta vs tors. theta energy: -2.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -96.278648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.278648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.278648 (E_RNA) where: Base-Base interactions energy: -21.128 where: short stacking energy: -19.323 Base-Backbone interact. energy: -0.253 local terms energy: -74.898396 where: bonds (distance) C4'-P energy: -24.150 bonds (distance) P-C4' energy: -18.454 flat angles C4'-P-C4' energy: -16.146 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: 2.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -355.872265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.872265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.872265 (E_RNA) where: Base-Base interactions energy: -238.882 where: short stacking energy: -103.908 Base-Backbone interact. energy: -0.432 local terms energy: -116.558519 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -19.436 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -34.663 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: 7 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -383.493930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.493930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.493930 (E_RNA) where: Base-Base interactions energy: -269.331 where: short stacking energy: -115.714 Base-Backbone interact. energy: -0.976 local terms energy: -113.186754 where: bonds (distance) C4'-P energy: -17.209 bonds (distance) P-C4' energy: -17.384 flat angles C4'-P-C4' energy: -25.281 flat angles P-C4'-P energy: -17.839 tors. eta vs tors. theta energy: -35.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -356.609746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.609746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.609746 (E_RNA) where: Base-Base interactions energy: -247.587 where: short stacking energy: -98.374 Base-Backbone interact. energy: -0.055 local terms energy: -108.967816 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -19.349 flat angles P-C4'-P energy: -12.853 tors. eta vs tors. theta energy: -32.120 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: 4, replica: 1 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -269.504884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.504884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.504884 (E_RNA) where: Base-Base interactions energy: -160.838 where: short stacking energy: -81.960 Base-Backbone interact. energy: -1.287 local terms energy: -107.380193 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -25.899 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -16.696 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: 5, replica: 9 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -257.343805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.343805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.343805 (E_RNA) where: Base-Base interactions energy: -154.432 where: short stacking energy: -84.043 Base-Backbone interact. energy: -0.913 local terms energy: -101.998621 where: bonds (distance) C4'-P energy: -16.186 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -23.185 flat angles P-C4'-P energy: -11.641 tors. eta vs tors. theta energy: -28.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -294.415718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.415718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.415718 (E_RNA) where: Base-Base interactions energy: -201.021 where: short stacking energy: -93.190 Base-Backbone interact. energy: -0.626 local terms energy: -92.768534 where: bonds (distance) C4'-P energy: -18.900 bonds (distance) P-C4' energy: -18.481 flat angles C4'-P-C4' energy: -19.176 flat angles P-C4'-P energy: -13.167 tors. eta vs tors. theta energy: -23.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -126.094023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.094023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.094023 (E_RNA) where: Base-Base interactions energy: -45.493 where: short stacking energy: -45.493 Base-Backbone interact. energy: -0.281 local terms energy: -80.320132 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -20.693 flat angles P-C4'-P energy: -9.688 tors. eta vs tors. theta energy: -6.995 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: 6 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -125.389866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.389866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.389866 (E_RNA) where: Base-Base interactions energy: -50.648 where: short stacking energy: -47.050 Base-Backbone interact. energy: -0.201 local terms energy: -74.541216 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -15.264 flat angles C4'-P-C4' energy: -20.510 flat angles P-C4'-P energy: -7.375 tors. eta vs tors. theta energy: -10.619 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: 9, replica: 4 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -114.412991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.412991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.412991 (E_RNA) where: Base-Base interactions energy: -47.793 where: short stacking energy: -45.300 Base-Backbone interact. energy: -1.172 local terms energy: -65.447766 where: bonds (distance) C4'-P energy: -17.921 bonds (distance) P-C4' energy: -15.771 flat angles C4'-P-C4' energy: -15.713 flat angles P-C4'-P energy: -14.437 tors. eta vs tors. theta energy: -1.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -109.697832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.697832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.697832 (E_RNA) where: Base-Base interactions energy: -33.842 where: short stacking energy: -33.144 Base-Backbone interact. energy: -0.489 local terms energy: -75.366907 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -22.597 flat angles P-C4'-P energy: -10.617 tors. eta vs tors. theta energy: 3.254 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: 7 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -383.179204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.179204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.179204 (E_RNA) where: Base-Base interactions energy: -262.860 where: short stacking energy: -114.829 Base-Backbone interact. energy: -0.050 local terms energy: -120.268456 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -26.114 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -32.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -356.788821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.788821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.788821 (E_RNA) where: Base-Base interactions energy: -240.926 where: short stacking energy: -102.017 Base-Backbone interact. energy: 0.366 local terms energy: -116.228426 where: bonds (distance) C4'-P energy: -18.747 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -22.621 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -31.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -356.915342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.915342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.915342 (E_RNA) where: Base-Base interactions energy: -246.414 where: short stacking energy: -100.812 Base-Backbone interact. energy: -0.649 local terms energy: -109.852427 where: bonds (distance) C4'-P energy: -19.233 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -17.737 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: -31.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -262.643970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.643970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.643970 (E_RNA) where: Base-Base interactions energy: -174.435 where: short stacking energy: -83.104 Base-Backbone interact. energy: -0.434 local terms energy: -87.774913 where: bonds (distance) C4'-P energy: -20.317 bonds (distance) P-C4' energy: -21.688 flat angles C4'-P-C4' energy: -20.526 flat angles P-C4'-P energy: -10.518 tors. eta vs tors. theta energy: -14.725 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: 10 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -303.047915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.047915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.047915 (E_RNA) where: Base-Base interactions energy: -203.590 where: short stacking energy: -88.017 Base-Backbone interact. energy: -0.099 local terms energy: -99.358991 where: bonds (distance) C4'-P energy: -17.138 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -21.610 flat angles P-C4'-P energy: -11.186 tors. eta vs tors. theta energy: -25.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -232.055210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.055210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.055210 (E_RNA) where: Base-Base interactions energy: -139.990 where: short stacking energy: -77.323 Base-Backbone interact. energy: -0.076 local terms energy: -91.989136 where: bonds (distance) C4'-P energy: -15.702 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -19.209 flat angles P-C4'-P energy: -8.634 tors. eta vs tors. theta energy: -26.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -128.515671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.515671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.515671 (E_RNA) where: Base-Base interactions energy: -54.515 where: short stacking energy: -54.515 Base-Backbone interact. energy: 1.573 local terms energy: -75.573713 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -16.445 flat angles C4'-P-C4' energy: -22.158 flat angles P-C4'-P energy: -5.199 tors. eta vs tors. theta energy: -12.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -120.199142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.199142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.199142 (E_RNA) where: Base-Base interactions energy: -53.984 where: short stacking energy: -53.984 Base-Backbone interact. energy: -0.348 local terms energy: -65.866579 where: bonds (distance) C4'-P energy: -15.064 bonds (distance) P-C4' energy: -19.267 flat angles C4'-P-C4' energy: -20.571 flat angles P-C4'-P energy: -4.869 tors. eta vs tors. theta energy: -6.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -124.506344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.506344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.506344 (E_RNA) where: Base-Base interactions energy: -59.325 where: short stacking energy: -53.669 Base-Backbone interact. energy: -0.058 local terms energy: -65.123513 where: bonds (distance) C4'-P energy: -18.218 bonds (distance) P-C4' energy: -17.425 flat angles C4'-P-C4' energy: -8.651 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -7.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -116.492828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.492828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.492828 (E_RNA) where: Base-Base interactions energy: -47.366 where: short stacking energy: -44.229 Base-Backbone interact. energy: 1.054 local terms energy: -70.180393 where: bonds (distance) C4'-P energy: -21.670 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -12.613 flat angles P-C4'-P energy: -13.621 tors. eta vs tors. theta energy: -2.271 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: 79 Temperature: 0.900000 Total energy: -386.024522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.024522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.024522 (E_RNA) where: Base-Base interactions energy: -269.295 where: short stacking energy: -117.760 Base-Backbone interact. energy: -0.279 local terms energy: -116.451114 where: bonds (distance) C4'-P energy: -14.762 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -17.754 tors. eta vs tors. theta energy: -35.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -358.620255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.620255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.620255 (E_RNA) where: Base-Base interactions energy: -243.472 where: short stacking energy: -96.183 Base-Backbone interact. energy: -0.076 local terms energy: -115.072086 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -25.751 flat angles P-C4'-P energy: -13.508 tors. eta vs tors. theta energy: -26.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -347.325450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.325450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.325450 (E_RNA) where: Base-Base interactions energy: -229.126 where: short stacking energy: -95.832 Base-Backbone interact. energy: -0.064 local terms energy: -118.135762 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -25.950 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -31.146 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: 10 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -349.746367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.746367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.746367 (E_RNA) where: Base-Base interactions energy: -223.828 where: short stacking energy: -106.980 Base-Backbone interact. energy: -0.313 local terms energy: -125.605847 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -22.202 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -31.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -301.780849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.780849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.780849 (E_RNA) where: Base-Base interactions energy: -205.324 where: short stacking energy: -87.500 Base-Backbone interact. energy: 1.812 local terms energy: -98.268853 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -21.828 flat angles P-C4'-P energy: -13.512 tors. eta vs tors. theta energy: -17.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -245.954902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.954902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.954902 (E_RNA) where: Base-Base interactions energy: -147.830 where: short stacking energy: -74.172 Base-Backbone interact. energy: -0.008 local terms energy: -98.116609 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -23.318 flat angles P-C4'-P energy: -12.346 tors. eta vs tors. theta energy: -16.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -129.339626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.339626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.339626 (E_RNA) where: Base-Base interactions energy: -51.680 where: short stacking energy: -43.808 Base-Backbone interact. energy: 1.464 local terms energy: -79.123694 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -20.451 flat angles C4'-P-C4' energy: -20.485 flat angles P-C4'-P energy: -12.070 tors. eta vs tors. theta energy: -0.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -133.623129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.623129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.623129 (E_RNA) where: Base-Base interactions energy: -61.261 where: short stacking energy: -39.949 Base-Backbone interact. energy: 0.474 local terms energy: -72.837024 where: bonds (distance) C4'-P energy: -18.992 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -12.964 flat angles P-C4'-P energy: -9.162 tors. eta vs tors. theta energy: -10.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -118.999341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.999341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.999341 (E_RNA) where: Base-Base interactions energy: -43.287 where: short stacking energy: -32.854 Base-Backbone interact. energy: -0.254 local terms energy: -75.458622 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -21.202 flat angles C4'-P-C4' energy: -22.136 flat angles P-C4'-P energy: -12.375 tors. eta vs tors. theta energy: 2.252 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: 4 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -107.192790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.192790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.192790 (E_RNA) where: Base-Base interactions energy: -39.700 where: short stacking energy: -36.906 Base-Backbone interact. energy: -0.185 local terms energy: -67.307705 where: bonds (distance) C4'-P energy: -12.812 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -17.291 flat angles P-C4'-P energy: -11.546 tors. eta vs tors. theta energy: -4.632 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: 80 Temperature: 0.900000 Total energy: -390.409965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.409965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.409965 (E_RNA) where: Base-Base interactions energy: -260.667 where: short stacking energy: -119.000 Base-Backbone interact. energy: -0.005 local terms energy: -129.737726 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -37.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -352.097273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.097273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.097273 (E_RNA) where: Base-Base interactions energy: -238.778 where: short stacking energy: -103.805 Base-Backbone interact. energy: -0.124 local terms energy: -113.195079 where: bonds (distance) C4'-P energy: -16.706 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -22.340 flat angles P-C4'-P energy: -16.823 tors. eta vs tors. theta energy: -31.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -351.580092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.580092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.580092 (E_RNA) where: Base-Base interactions energy: -236.405 where: short stacking energy: -104.317 Base-Backbone interact. energy: -0.368 local terms energy: -114.806917 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -23.944 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -28.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -343.100945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.100945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.100945 (E_RNA) where: Base-Base interactions energy: -227.284 where: short stacking energy: -100.602 Base-Backbone interact. energy: -1.597 local terms energy: -114.219985 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -10.763 tors. eta vs tors. theta energy: -35.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -285.113099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.113099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.113099 (E_RNA) where: Base-Base interactions energy: -190.690 where: short stacking energy: -76.180 Base-Backbone interact. energy: -0.294 local terms energy: -94.128339 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -16.671 flat angles C4'-P-C4' energy: -25.383 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -11.416 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: 9 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -252.573160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.573160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.573160 (E_RNA) where: Base-Base interactions energy: -152.614 where: short stacking energy: -81.060 Base-Backbone interact. energy: 0.787 local terms energy: -100.745728 where: bonds (distance) C4'-P energy: -18.086 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -19.479 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -22.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -134.246557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.246557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.246557 (E_RNA) where: Base-Base interactions energy: -52.527 where: short stacking energy: -37.534 Base-Backbone interact. energy: 0.154 local terms energy: -81.873974 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -18.099 flat angles C4'-P-C4' energy: -17.309 flat angles P-C4'-P energy: -13.520 tors. eta vs tors. theta energy: -10.010 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: 6 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -121.310048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.310048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.310048 (E_RNA) where: Base-Base interactions energy: -50.563 where: short stacking energy: -22.047 Base-Backbone interact. energy: -0.278 local terms energy: -70.469074 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -19.352 flat angles C4'-P-C4' energy: -18.718 flat angles P-C4'-P energy: -10.197 tors. eta vs tors. theta energy: 0.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -118.168156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.168156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.168156 (E_RNA) where: Base-Base interactions energy: -58.090 where: short stacking energy: -39.449 Base-Backbone interact. energy: -0.170 local terms energy: -59.907412 where: bonds (distance) C4'-P energy: -15.369 bonds (distance) P-C4' energy: -16.773 flat angles C4'-P-C4' energy: -15.016 flat angles P-C4'-P energy: -9.424 tors. eta vs tors. theta energy: -3.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -102.181584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.181584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.181584 (E_RNA) where: Base-Base interactions energy: -24.766 where: short stacking energy: -19.724 Base-Backbone interact. energy: -0.293 local terms energy: -77.122026 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -18.844 flat angles C4'-P-C4' energy: -21.455 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: 3.431 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: 81 Temperature: 0.900000 Total energy: -391.583930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.583930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.583930 (E_RNA) where: Base-Base interactions energy: -266.884 where: short stacking energy: -117.970 Base-Backbone interact. energy: -0.566 local terms energy: -124.133672 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -24.167 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -37.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -353.046440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.046440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.046440 (E_RNA) where: Base-Base interactions energy: -235.346 where: short stacking energy: -102.460 Base-Backbone interact. energy: -0.674 local terms energy: -117.026031 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -20.609 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -34.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -356.673411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.673411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.673411 (E_RNA) where: Base-Base interactions energy: -235.914 where: short stacking energy: -100.262 Base-Backbone interact. energy: -0.758 local terms energy: -120.001369 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -22.318 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -29.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -293.483314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.483314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.483314 (E_RNA) where: Base-Base interactions energy: -193.221 where: short stacking energy: -82.059 Base-Backbone interact. energy: -0.251 local terms energy: -100.012051 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -21.080 flat angles C4'-P-C4' energy: -20.994 flat angles P-C4'-P energy: -16.590 tors. eta vs tors. theta energy: -21.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -295.517891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.517891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.517891 (E_RNA) where: Base-Base interactions energy: -197.066 where: short stacking energy: -86.813 Base-Backbone interact. energy: -0.146 local terms energy: -98.305955 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -22.951 flat angles P-C4'-P energy: -12.506 tors. eta vs tors. theta energy: -22.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -247.664050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.664050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.664050 (E_RNA) where: Base-Base interactions energy: -154.866 where: short stacking energy: -68.012 Base-Backbone interact. energy: 2.078 local terms energy: -94.875598 where: bonds (distance) C4'-P energy: -18.965 bonds (distance) P-C4' energy: -21.460 flat angles C4'-P-C4' energy: -21.386 flat angles P-C4'-P energy: -14.087 tors. eta vs tors. theta energy: -18.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -124.740333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.740333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.740333 (E_RNA) where: Base-Base interactions energy: -48.760 where: short stacking energy: -44.201 Base-Backbone interact. energy: -0.417 local terms energy: -75.564096 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -21.761 flat angles P-C4'-P energy: -12.227 tors. eta vs tors. theta energy: 2.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -153.301397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.301397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.301397 (E_RNA) where: Base-Base interactions energy: -81.411 where: short stacking energy: -44.071 Base-Backbone interact. energy: -0.666 local terms energy: -71.223971 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -16.219 flat angles C4'-P-C4' energy: -21.695 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: -1.984 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: 9, replica: 6 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -109.742046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.742046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.742046 (E_RNA) where: Base-Base interactions energy: -37.919 where: short stacking energy: -33.667 Base-Backbone interact. energy: 0.198 local terms energy: -72.021193 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -16.380 flat angles C4'-P-C4' energy: -18.257 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: -3.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -105.506215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.506215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.506215 (E_RNA) where: Base-Base interactions energy: -39.908 where: short stacking energy: -39.908 Base-Backbone interact. energy: -0.114 local terms energy: -65.484600 where: bonds (distance) C4'-P energy: -8.070 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -21.395 flat angles P-C4'-P energy: -9.095 tors. eta vs tors. theta energy: -4.327 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: 82 Temperature: 0.900000 Total energy: -389.149751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.149751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.149751 (E_RNA) where: Base-Base interactions energy: -263.949 where: short stacking energy: -117.521 Base-Backbone interact. energy: -0.006 local terms energy: -125.194820 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -25.286 flat angles P-C4'-P energy: -21.573 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: 2, replica: 8 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -366.015973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.015973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.015973 (E_RNA) where: Base-Base interactions energy: -243.009 where: short stacking energy: -104.040 Base-Backbone interact. energy: -1.074 local terms energy: -121.932441 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -31.561 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: 3, replica: 10 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -345.868971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.868971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.868971 (E_RNA) where: Base-Base interactions energy: -236.159 where: short stacking energy: -96.860 Base-Backbone interact. energy: -0.021 local terms energy: -109.688340 where: bonds (distance) C4'-P energy: -21.860 bonds (distance) P-C4' energy: -19.656 flat angles C4'-P-C4' energy: -22.885 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -30.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -302.810481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.810481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.810481 (E_RNA) where: Base-Base interactions energy: -206.972 where: short stacking energy: -87.918 Base-Backbone interact. energy: -0.567 local terms energy: -95.272252 where: bonds (distance) C4'-P energy: -20.597 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -19.710 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -16.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -326.126039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.126039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.126039 (E_RNA) where: Base-Base interactions energy: -216.278 where: short stacking energy: -101.029 Base-Backbone interact. energy: -0.002 local terms energy: -109.846336 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -18.325 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -27.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -244.928614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.928614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.928614 (E_RNA) where: Base-Base interactions energy: -152.278 where: short stacking energy: -69.449 Base-Backbone interact. energy: -1.344 local terms energy: -91.307451 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -20.594 flat angles P-C4'-P energy: -12.753 tors. eta vs tors. theta energy: -16.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -147.887568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.887568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.887568 (E_RNA) where: Base-Base interactions energy: -62.552 where: short stacking energy: -56.109 Base-Backbone interact. energy: 1.463 local terms energy: -86.797909 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -17.174 flat angles C4'-P-C4' energy: -22.599 flat angles P-C4'-P energy: -11.562 tors. eta vs tors. theta energy: -13.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -127.224196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.224196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.224196 (E_RNA) where: Base-Base interactions energy: -44.536 where: short stacking energy: -42.014 Base-Backbone interact. energy: -0.264 local terms energy: -82.424206 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -20.537 flat angles P-C4'-P energy: -13.873 tors. eta vs tors. theta energy: -2.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -122.398855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.398855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.398855 (E_RNA) where: Base-Base interactions energy: -46.306 where: short stacking energy: -44.197 Base-Backbone interact. energy: -0.271 local terms energy: -75.822317 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -14.611 flat angles P-C4'-P energy: -11.871 tors. eta vs tors. theta energy: -6.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -117.630025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.630025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.630025 (E_RNA) where: Base-Base interactions energy: -39.982 where: short stacking energy: -37.720 Base-Backbone interact. energy: -0.318 local terms energy: -77.329851 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -22.742 flat angles P-C4'-P energy: -5.471 tors. eta vs tors. theta energy: -5.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -396.640804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.640804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.640804 (E_RNA) where: Base-Base interactions energy: -270.328 where: short stacking energy: -125.471 Base-Backbone interact. energy: -0.001 local terms energy: -126.311397 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -26.220 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -34.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -357.335816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.335816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.335816 (E_RNA) where: Base-Base interactions energy: -240.738 where: short stacking energy: -105.632 Base-Backbone interact. energy: -0.174 local terms energy: -116.423734 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -18.882 flat angles C4'-P-C4' energy: -23.643 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -35.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -341.840099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.840099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.840099 (E_RNA) where: Base-Base interactions energy: -240.449 where: short stacking energy: -96.681 Base-Backbone interact. energy: -0.962 local terms energy: -100.429628 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -15.473 flat angles C4'-P-C4' energy: -21.840 flat angles P-C4'-P energy: -13.880 tors. eta vs tors. theta energy: -25.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -309.299630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.299630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.299630 (E_RNA) where: Base-Base interactions energy: -207.411 where: short stacking energy: -89.876 Base-Backbone interact. energy: -0.336 local terms energy: -101.553461 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -17.200 flat angles C4'-P-C4' energy: -23.970 flat angles P-C4'-P energy: -9.672 tors. eta vs tors. theta energy: -29.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -315.865630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.865630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.865630 (E_RNA) where: Base-Base interactions energy: -213.178 where: short stacking energy: -88.017 Base-Backbone interact. energy: 1.032 local terms energy: -103.718827 where: bonds (distance) C4'-P energy: -20.871 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -21.531 flat angles P-C4'-P energy: -12.194 tors. eta vs tors. theta energy: -22.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -241.571301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.571301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.571301 (E_RNA) where: Base-Base interactions energy: -148.328 where: short stacking energy: -71.577 Base-Backbone interact. energy: -0.497 local terms energy: -92.746421 where: bonds (distance) C4'-P energy: -20.230 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -23.291 flat angles P-C4'-P energy: -11.746 tors. eta vs tors. theta energy: -16.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -127.373269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.373269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.373269 (E_RNA) where: Base-Base interactions energy: -54.156 where: short stacking energy: -52.335 Base-Backbone interact. energy: 1.083 local terms energy: -74.300593 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -13.728 flat angles C4'-P-C4' energy: -21.476 flat angles P-C4'-P energy: -9.335 tors. eta vs tors. theta energy: -10.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -118.057403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.057403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.057403 (E_RNA) where: Base-Base interactions energy: -49.720 where: short stacking energy: -46.162 Base-Backbone interact. energy: 1.618 local terms energy: -69.954988 where: bonds (distance) C4'-P energy: -23.993 bonds (distance) P-C4' energy: -18.043 flat angles C4'-P-C4' energy: -15.943 flat angles P-C4'-P energy: -5.071 tors. eta vs tors. theta energy: -6.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -135.470390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.470390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.470390 (E_RNA) where: Base-Base interactions energy: -60.147 where: short stacking energy: -34.687 Base-Backbone interact. energy: 0.196 local terms energy: -75.519515 where: bonds (distance) C4'-P energy: -16.470 bonds (distance) P-C4' energy: -22.677 flat angles C4'-P-C4' energy: -20.669 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: 0.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -99.362970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.362970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.362970 (E_RNA) where: Base-Base interactions energy: -34.474 where: short stacking energy: -29.655 Base-Backbone interact. energy: -0.081 local terms energy: -64.808274 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -20.508 flat angles C4'-P-C4' energy: -13.564 flat angles P-C4'-P energy: -10.195 tors. eta vs tors. theta energy: 1.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -397.403508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.403508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.403508 (E_RNA) where: Base-Base interactions energy: -276.043 where: short stacking energy: -126.230 Base-Backbone interact. energy: -0.901 local terms energy: -120.460424 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -22.031 flat angles C4'-P-C4' energy: -22.587 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -34.544 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: 2, replica: 8 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -357.821462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.821462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.821462 (E_RNA) where: Base-Base interactions energy: -246.485 where: short stacking energy: -109.786 Base-Backbone interact. energy: -0.420 local terms energy: -110.915789 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -16.097 flat angles C4'-P-C4' energy: -24.295 flat angles P-C4'-P energy: -13.125 tors. eta vs tors. theta energy: -34.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -342.572200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.572200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.572200 (E_RNA) where: Base-Base interactions energy: -236.186 where: short stacking energy: -102.759 Base-Backbone interact. energy: -0.368 local terms energy: -106.018385 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -25.201 flat angles P-C4'-P energy: -14.747 tors. eta vs tors. theta energy: -27.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -309.554379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.554379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.554379 (E_RNA) where: Base-Base interactions energy: -201.483 where: short stacking energy: -94.341 Base-Backbone interact. energy: -0.425 local terms energy: -107.646325 where: bonds (distance) C4'-P energy: -21.206 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -21.985 flat angles P-C4'-P energy: -14.899 tors. eta vs tors. theta energy: -27.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -276.164084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.164084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.164084 (E_RNA) where: Base-Base interactions energy: -179.917 where: short stacking energy: -71.559 Base-Backbone interact. energy: -0.551 local terms energy: -95.696799 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -24.213 flat angles P-C4'-P energy: -14.097 tors. eta vs tors. theta energy: -15.077 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: 6, replica: 9 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -242.043743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.043743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.043743 (E_RNA) where: Base-Base interactions energy: -157.262 where: short stacking energy: -71.030 Base-Backbone interact. energy: -0.540 local terms energy: -84.241600 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -17.386 flat angles C4'-P-C4' energy: -15.664 flat angles P-C4'-P energy: -11.192 tors. eta vs tors. theta energy: -16.125 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: 6 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -129.345685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.345685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.345685 (E_RNA) where: Base-Base interactions energy: -54.067 where: short stacking energy: -46.304 Base-Backbone interact. energy: -0.757 local terms energy: -74.521977 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -19.339 flat angles C4'-P-C4' energy: -18.760 flat angles P-C4'-P energy: -11.205 tors. eta vs tors. theta energy: -3.105 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: 3 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -121.417450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.417450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.417450 (E_RNA) where: Base-Base interactions energy: -48.214 where: short stacking energy: -41.550 Base-Backbone interact. energy: -0.273 local terms energy: -72.931104 where: bonds (distance) C4'-P energy: -20.246 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -17.075 flat angles P-C4'-P energy: -10.112 tors. eta vs tors. theta energy: -2.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -119.819341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.819341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.819341 (E_RNA) where: Base-Base interactions energy: -46.811 where: short stacking energy: -46.484 Base-Backbone interact. energy: -0.241 local terms energy: -72.767065 where: bonds (distance) C4'-P energy: -21.099 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -15.136 flat angles P-C4'-P energy: -9.036 tors. eta vs tors. theta energy: -4.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -109.446051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.446051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.446051 (E_RNA) where: Base-Base interactions energy: -31.430 where: short stacking energy: -29.327 Base-Backbone interact. energy: -0.259 local terms energy: -77.757603 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -20.996 flat angles P-C4'-P energy: -11.664 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: 1, replica: 7 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -394.039781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.039781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.039781 (E_RNA) where: Base-Base interactions energy: -262.086 where: short stacking energy: -121.014 Base-Backbone interact. energy: -0.592 local terms energy: -131.361538 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -38.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -360.550087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.550087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.550087 (E_RNA) where: Base-Base interactions energy: -248.491 where: short stacking energy: -114.101 Base-Backbone interact. energy: -1.063 local terms energy: -110.995483 where: bonds (distance) C4'-P energy: -18.878 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -22.725 flat angles P-C4'-P energy: -16.034 tors. eta vs tors. theta energy: -28.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -351.268674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.268674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.268674 (E_RNA) where: Base-Base interactions energy: -237.357 where: short stacking energy: -97.278 Base-Backbone interact. energy: -0.022 local terms energy: -113.890081 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -17.148 flat angles C4'-P-C4' energy: -22.382 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -31.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -337.090171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.090171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.090171 (E_RNA) where: Base-Base interactions energy: -231.498 where: short stacking energy: -93.597 Base-Backbone interact. energy: -0.567 local terms energy: -105.025901 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -18.800 flat angles P-C4'-P energy: -11.407 tors. eta vs tors. theta energy: -30.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -279.916658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.916658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.916658 (E_RNA) where: Base-Base interactions energy: -191.394 where: short stacking energy: -84.627 Base-Backbone interact. energy: 1.022 local terms energy: -89.544286 where: bonds (distance) C4'-P energy: -16.026 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -19.359 flat angles P-C4'-P energy: -8.489 tors. eta vs tors. theta energy: -22.342 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: 9 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -238.930205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.930205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.930205 (E_RNA) where: Base-Base interactions energy: -154.405 where: short stacking energy: -78.693 Base-Backbone interact. energy: -0.257 local terms energy: -84.268294 where: bonds (distance) C4'-P energy: -16.057 bonds (distance) P-C4' energy: -17.760 flat angles C4'-P-C4' energy: -18.725 flat angles P-C4'-P energy: -11.255 tors. eta vs tors. theta energy: -20.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -125.032374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.032374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.032374 (E_RNA) where: Base-Base interactions energy: -58.478 where: short stacking energy: -50.839 Base-Backbone interact. energy: -0.229 local terms energy: -66.325584 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -14.417 flat angles C4'-P-C4' energy: -17.163 flat angles P-C4'-P energy: -7.950 tors. eta vs tors. theta energy: -5.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -149.777339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.777339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.777339 (E_RNA) where: Base-Base interactions energy: -72.200 where: short stacking energy: -37.315 Base-Backbone interact. energy: -0.253 local terms energy: -77.323841 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -19.311 flat angles P-C4'-P energy: -9.339 tors. eta vs tors. theta energy: -4.567 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: 3 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -114.672469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.672469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.672469 (E_RNA) where: Base-Base interactions energy: -37.608 where: short stacking energy: -35.729 Base-Backbone interact. energy: -0.363 local terms energy: -76.700669 where: bonds (distance) C4'-P energy: -20.255 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -17.284 flat angles P-C4'-P energy: -9.060 tors. eta vs tors. theta energy: -6.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -108.125029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.125029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.125029 (E_RNA) where: Base-Base interactions energy: -33.581 where: short stacking energy: -33.581 Base-Backbone interact. energy: 0.132 local terms energy: -74.676113 where: bonds (distance) C4'-P energy: -19.703 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -17.738 flat angles P-C4'-P energy: -7.868 tors. eta vs tors. theta energy: -7.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -376.908806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.908806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.908806 (E_RNA) where: Base-Base interactions energy: -255.101 where: short stacking energy: -123.657 Base-Backbone interact. energy: -0.001 local terms energy: -121.807045 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -23.186 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -33.068 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: 2, replica: 7 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -374.703885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.703885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.703885 (E_RNA) where: Base-Base interactions energy: -257.441 where: short stacking energy: -110.352 Base-Backbone interact. energy: -0.159 local terms energy: -117.103692 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -21.273 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -34.382 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: 5 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -336.591684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.591684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.591684 (E_RNA) where: Base-Base interactions energy: -224.083 where: short stacking energy: -95.154 Base-Backbone interact. energy: -0.695 local terms energy: -111.813677 where: bonds (distance) C4'-P energy: -18.109 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -22.823 flat angles P-C4'-P energy: -12.518 tors. eta vs tors. theta energy: -32.350 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: 8 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -338.857148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.857148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.857148 (E_RNA) where: Base-Base interactions energy: -229.217 where: short stacking energy: -96.744 Base-Backbone interact. energy: -0.727 local terms energy: -108.912869 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -19.291 flat angles C4'-P-C4' energy: -23.121 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -27.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -293.514391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.514391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.514391 (E_RNA) where: Base-Base interactions energy: -189.807 where: short stacking energy: -87.052 Base-Backbone interact. energy: -0.360 local terms energy: -103.347542 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -15.953 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: 6, replica: 9 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -254.871773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.871773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.871773 (E_RNA) where: Base-Base interactions energy: -161.051 where: short stacking energy: -79.034 Base-Backbone interact. energy: 0.921 local terms energy: -94.741497 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -13.123 flat angles C4'-P-C4' energy: -22.617 flat angles P-C4'-P energy: -10.535 tors. eta vs tors. theta energy: -25.034 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: 7, replica: 6 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -146.732014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.732014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.732014 (E_RNA) where: Base-Base interactions energy: -65.693 where: short stacking energy: -60.631 Base-Backbone interact. energy: -0.072 local terms energy: -80.967316 where: bonds (distance) C4'-P energy: -18.293 bonds (distance) P-C4' energy: -18.680 flat angles C4'-P-C4' energy: -19.162 flat angles P-C4'-P energy: -12.577 tors. eta vs tors. theta energy: -12.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -124.377510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.377510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.377510 (E_RNA) where: Base-Base interactions energy: -43.060 where: short stacking energy: -36.992 Base-Backbone interact. energy: -0.656 local terms energy: -80.662218 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -18.173 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -1.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -132.837821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.837821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.837821 (E_RNA) where: Base-Base interactions energy: -69.045 where: short stacking energy: -36.354 Base-Backbone interact. energy: 2.275 local terms energy: -66.068486 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -17.059 flat angles C4'-P-C4' energy: -12.804 flat angles P-C4'-P energy: -11.933 tors. eta vs tors. theta energy: -0.026 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: 3 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -103.278668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.278668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.278668 (E_RNA) where: Base-Base interactions energy: -50.612 where: short stacking energy: -23.865 Base-Backbone interact. energy: 1.128 local terms energy: -53.794231 where: bonds (distance) C4'-P energy: -18.088 bonds (distance) P-C4' energy: -18.839 flat angles C4'-P-C4' energy: -20.760 flat angles P-C4'-P energy: 2.050 tors. eta vs tors. theta energy: 1.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -373.928250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.928250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.928250 (E_RNA) where: Base-Base interactions energy: -252.863 where: short stacking energy: -122.438 Base-Backbone interact. energy: -0.002 local terms energy: -121.063642 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -22.857 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -33.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -386.813975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.813975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.813975 (E_RNA) where: Base-Base interactions energy: -262.626 where: short stacking energy: -115.630 Base-Backbone interact. energy: -0.303 local terms energy: -123.884888 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -34.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -337.073969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.073969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.073969 (E_RNA) where: Base-Base interactions energy: -232.973 where: short stacking energy: -93.521 Base-Backbone interact. energy: -0.534 local terms energy: -103.566934 where: bonds (distance) C4'-P energy: -11.647 bonds (distance) P-C4' energy: -20.592 flat angles C4'-P-C4' energy: -27.423 flat angles P-C4'-P energy: -16.149 tors. eta vs tors. theta energy: -27.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -339.169603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.169603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.169603 (E_RNA) where: Base-Base interactions energy: -229.270 where: short stacking energy: -89.598 Base-Backbone interact. energy: 0.494 local terms energy: -110.393453 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -22.288 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -25.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -283.287070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.287070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.287070 (E_RNA) where: Base-Base interactions energy: -185.949 where: short stacking energy: -77.382 Base-Backbone interact. energy: 1.056 local terms energy: -98.394216 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -23.338 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -18.321 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: 6, replica: 9 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -251.613381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.613381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.613381 (E_RNA) where: Base-Base interactions energy: -159.526 where: short stacking energy: -84.107 Base-Backbone interact. energy: -1.574 local terms energy: -90.513175 where: bonds (distance) C4'-P energy: -16.338 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -18.017 flat angles P-C4'-P energy: -9.278 tors. eta vs tors. theta energy: -24.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -128.935518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.935518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.935518 (E_RNA) where: Base-Base interactions energy: -61.506 where: short stacking energy: -51.501 Base-Backbone interact. energy: -0.663 local terms energy: -66.766528 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -15.174 flat angles C4'-P-C4' energy: -11.778 flat angles P-C4'-P energy: -14.876 tors. eta vs tors. theta energy: -5.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -132.865972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.865972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.865972 (E_RNA) where: Base-Base interactions energy: -53.796 where: short stacking energy: -43.443 Base-Backbone interact. energy: -0.344 local terms energy: -78.726863 where: bonds (distance) C4'-P energy: -21.219 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -18.597 flat angles P-C4'-P energy: -15.702 tors. eta vs tors. theta energy: -1.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -119.697910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.697910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.697910 (E_RNA) where: Base-Base interactions energy: -47.142 where: short stacking energy: -47.011 Base-Backbone interact. energy: -0.205 local terms energy: -72.350439 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -18.458 flat angles C4'-P-C4' energy: -17.668 flat angles P-C4'-P energy: -4.786 tors. eta vs tors. theta energy: -9.511 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: 87 Temperature: 1.350000 Total energy: -112.360024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.360024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.360024 (E_RNA) where: Base-Base interactions energy: -39.464 where: short stacking energy: -30.420 Base-Backbone interact. energy: -0.528 local terms energy: -72.367347 where: bonds (distance) C4'-P energy: -16.462 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -18.895 flat angles P-C4'-P energy: -10.720 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: 7 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -382.556617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.556617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.556617 (E_RNA) where: Base-Base interactions energy: -260.288 where: short stacking energy: -117.043 Base-Backbone interact. energy: -0.570 local terms energy: -121.698397 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -25.165 flat angles P-C4'-P energy: -15.071 tors. eta vs tors. theta energy: -36.458 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: 10 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -366.051777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.051777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.051777 (E_RNA) where: Base-Base interactions energy: -248.541 where: short stacking energy: -115.211 Base-Backbone interact. energy: -1.335 local terms energy: -116.175517 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -16.671 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -35.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -345.454093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.454093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.454093 (E_RNA) where: Base-Base interactions energy: -238.169 where: short stacking energy: -85.106 Base-Backbone interact. energy: -1.552 local terms energy: -105.733492 where: bonds (distance) C4'-P energy: -15.979 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -23.759 flat angles P-C4'-P energy: -14.455 tors. eta vs tors. theta energy: -26.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -313.287486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.287486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.287486 (E_RNA) where: Base-Base interactions energy: -215.048 where: short stacking energy: -89.343 Base-Backbone interact. energy: -0.118 local terms energy: -98.121303 where: bonds (distance) C4'-P energy: -14.973 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -19.310 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: -26.424 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: 5, replica: 9 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -272.484292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.484292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.484292 (E_RNA) where: Base-Base interactions energy: -178.859 where: short stacking energy: -75.845 Base-Backbone interact. energy: -0.159 local terms energy: -93.465684 where: bonds (distance) C4'-P energy: -14.758 bonds (distance) P-C4' energy: -18.351 flat angles C4'-P-C4' energy: -20.727 flat angles P-C4'-P energy: -15.433 tors. eta vs tors. theta energy: -24.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -263.412212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.412212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.412212 (E_RNA) where: Base-Base interactions energy: -174.998 where: short stacking energy: -59.544 Base-Backbone interact. energy: 2.929 local terms energy: -91.342934 where: bonds (distance) C4'-P energy: -24.386 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -17.937 flat angles P-C4'-P energy: -13.605 tors. eta vs tors. theta energy: -11.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -140.613788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.613788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.613788 (E_RNA) where: Base-Base interactions energy: -53.487 where: short stacking energy: -48.691 Base-Backbone interact. energy: -0.411 local terms energy: -86.715665 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -22.501 flat angles P-C4'-P energy: -15.460 tors. eta vs tors. theta energy: -4.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -110.108602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.108602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.108602 (E_RNA) where: Base-Base interactions energy: -48.094 where: short stacking energy: -36.157 Base-Backbone interact. energy: -1.311 local terms energy: -60.703873 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -18.801 flat angles C4'-P-C4' energy: -11.768 flat angles P-C4'-P energy: -6.062 tors. eta vs tors. theta energy: -2.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -112.492700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.492700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.492700 (E_RNA) where: Base-Base interactions energy: -54.671 where: short stacking energy: -36.839 Base-Backbone interact. energy: 3.878 local terms energy: -61.699086 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -15.730 flat angles P-C4'-P energy: -10.862 tors. eta vs tors. theta energy: 5.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -108.831215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.831215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.831215 (E_RNA) where: Base-Base interactions energy: -29.786 where: short stacking energy: -22.843 Base-Backbone interact. energy: -2.042 local terms energy: -77.003112 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -19.959 flat angles P-C4'-P energy: -13.183 tors. eta vs tors. theta energy: 0.549 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: 89 Temperature: 0.900000 Total energy: -387.446102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.446102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.446102 (E_RNA) where: Base-Base interactions energy: -261.624 where: short stacking energy: -116.586 Base-Backbone interact. energy: -0.785 local terms energy: -125.037131 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -15.649 tors. eta vs tors. theta energy: -36.978 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: 10 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -358.478015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.478015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.478015 (E_RNA) where: Base-Base interactions energy: -240.110 where: short stacking energy: -112.969 Base-Backbone interact. energy: -0.210 local terms energy: -118.158098 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -15.517 flat angles C4'-P-C4' energy: -24.529 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: -34.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -357.347489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.347489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.347489 (E_RNA) where: Base-Base interactions energy: -239.374 where: short stacking energy: -109.379 Base-Backbone interact. energy: -0.248 local terms energy: -117.725617 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -33.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -307.454870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.454870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.454870 (E_RNA) where: Base-Base interactions energy: -203.435 where: short stacking energy: -96.212 Base-Backbone interact. energy: -0.751 local terms energy: -103.269649 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -17.653 flat angles C4'-P-C4' energy: -21.032 flat angles P-C4'-P energy: -11.578 tors. eta vs tors. theta energy: -28.342 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: 5 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -300.558892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.558892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.558892 (E_RNA) where: Base-Base interactions energy: -194.083 where: short stacking energy: -84.497 Base-Backbone interact. energy: -0.211 local terms energy: -106.265504 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -21.030 flat angles P-C4'-P energy: -15.097 tors. eta vs tors. theta energy: -24.531 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: 1 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -201.193536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.193536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.193536 (E_RNA) where: Base-Base interactions energy: -116.638 where: short stacking energy: -56.054 Base-Backbone interact. energy: -2.124 local terms energy: -82.431513 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -19.818 flat angles P-C4'-P energy: -11.140 tors. eta vs tors. theta energy: -10.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -134.036238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.036238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.036238 (E_RNA) where: Base-Base interactions energy: -53.131 where: short stacking energy: -35.950 Base-Backbone interact. energy: -0.409 local terms energy: -80.495880 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -20.952 flat angles P-C4'-P energy: -10.459 tors. eta vs tors. theta energy: -5.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -138.029718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.029718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.029718 (E_RNA) where: Base-Base interactions energy: -59.358 where: short stacking energy: -36.811 Base-Backbone interact. energy: -1.365 local terms energy: -77.306780 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -13.596 flat angles P-C4'-P energy: -11.263 tors. eta vs tors. theta energy: -9.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -109.111021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.111021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.111021 (E_RNA) where: Base-Base interactions energy: -36.328 where: short stacking energy: -31.047 Base-Backbone interact. energy: -0.471 local terms energy: -72.312136 where: bonds (distance) C4'-P energy: -20.531 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -21.470 flat angles P-C4'-P energy: -8.637 tors. eta vs tors. theta energy: -2.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -96.982234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.982234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.982234 (E_RNA) where: Base-Base interactions energy: -33.319 where: short stacking energy: -31.116 Base-Backbone interact. energy: -1.124 local terms energy: -62.539788 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -12.171 flat angles C4'-P-C4' energy: -22.192 flat angles P-C4'-P energy: -10.178 tors. eta vs tors. theta energy: 1.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -386.445357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.445357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.445357 (E_RNA) where: Base-Base interactions energy: -264.884 where: short stacking energy: -118.099 Base-Backbone interact. energy: -0.491 local terms energy: -121.070548 where: bonds (distance) C4'-P energy: -19.839 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -24.804 flat angles P-C4'-P energy: -16.989 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: 2, replica: 10 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -350.924430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.924430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.924430 (E_RNA) where: Base-Base interactions energy: -245.012 where: short stacking energy: -115.159 Base-Backbone interact. energy: -0.001 local terms energy: -105.911319 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -20.673 flat angles C4'-P-C4' energy: -22.991 flat angles P-C4'-P energy: -11.383 tors. eta vs tors. theta energy: -31.996 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: 3, replica: 8 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -343.139933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.139933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.139933 (E_RNA) where: Base-Base interactions energy: -237.948 where: short stacking energy: -101.134 Base-Backbone interact. energy: -0.096 local terms energy: -105.095686 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -18.386 flat angles P-C4'-P energy: -13.799 tors. eta vs tors. theta energy: -28.160 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: 9 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -283.279727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.279727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.279727 (E_RNA) where: Base-Base interactions energy: -168.251 where: short stacking energy: -87.486 Base-Backbone interact. energy: -0.201 local terms energy: -114.828673 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: -25.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -306.404185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.404185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.404185 (E_RNA) where: Base-Base interactions energy: -204.465 where: short stacking energy: -84.610 Base-Backbone interact. energy: -0.460 local terms energy: -101.479163 where: bonds (distance) C4'-P energy: -18.537 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -25.575 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: -19.028 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: 1 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -217.046894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.046894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.046894 (E_RNA) where: Base-Base interactions energy: -118.621 where: short stacking energy: -80.297 Base-Backbone interact. energy: -0.147 local terms energy: -98.279156 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -22.645 flat angles P-C4'-P energy: -14.416 tors. eta vs tors. theta energy: -17.895 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: 3 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -134.190316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.190316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.190316 (E_RNA) where: Base-Base interactions energy: -63.304 where: short stacking energy: -42.848 Base-Backbone interact. energy: 1.366 local terms energy: -72.251756 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -16.506 flat angles P-C4'-P energy: -9.085 tors. eta vs tors. theta energy: -5.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -130.183802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.183802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.183802 (E_RNA) where: Base-Base interactions energy: -48.851 where: short stacking energy: -48.851 Base-Backbone interact. energy: -0.116 local terms energy: -81.216977 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -14.498 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -9.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -122.154595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.154595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.154595 (E_RNA) where: Base-Base interactions energy: -61.389 where: short stacking energy: -59.777 Base-Backbone interact. energy: -0.300 local terms energy: -60.465591 where: bonds (distance) C4'-P energy: -14.511 bonds (distance) P-C4' energy: -20.875 flat angles C4'-P-C4' energy: -10.365 flat angles P-C4'-P energy: -7.848 tors. eta vs tors. theta energy: -6.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -103.559554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.559554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.559554 (E_RNA) where: Base-Base interactions energy: -33.236 where: short stacking energy: -32.938 Base-Backbone interact. energy: -0.293 local terms energy: -70.030175 where: bonds (distance) C4'-P energy: -24.838 bonds (distance) P-C4' energy: -18.507 flat angles C4'-P-C4' energy: -18.359 flat angles P-C4'-P energy: -12.548 tors. eta vs tors. theta energy: 4.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -398.037299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.037299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.037299 (E_RNA) where: Base-Base interactions energy: -272.215 where: short stacking energy: -125.636 Base-Backbone interact. energy: -0.713 local terms energy: -125.109473 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -24.963 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -37.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -353.535390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.535390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.535390 (E_RNA) where: Base-Base interactions energy: -241.479 where: short stacking energy: -102.415 Base-Backbone interact. energy: -0.789 local terms energy: -111.266984 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -21.279 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -30.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -351.999169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.999169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.999169 (E_RNA) where: Base-Base interactions energy: -232.678 where: short stacking energy: -99.854 Base-Backbone interact. energy: -0.528 local terms energy: -118.793518 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -24.509 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -31.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -320.192426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.192426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.192426 (E_RNA) where: Base-Base interactions energy: -212.647 where: short stacking energy: -85.969 Base-Backbone interact. energy: -0.928 local terms energy: -106.617702 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -24.089 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -25.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -305.226424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.226424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.226424 (E_RNA) where: Base-Base interactions energy: -198.109 where: short stacking energy: -104.330 Base-Backbone interact. energy: -0.367 local terms energy: -106.749518 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -23.978 flat angles P-C4'-P energy: -8.940 tors. eta vs tors. theta energy: -33.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -204.193027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.193027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.193027 (E_RNA) where: Base-Base interactions energy: -119.196 where: short stacking energy: -50.885 Base-Backbone interact. energy: -0.122 local terms energy: -84.874126 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -18.529 flat angles P-C4'-P energy: -8.955 tors. eta vs tors. theta energy: -10.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -135.313317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.313317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.313317 (E_RNA) where: Base-Base interactions energy: -52.922 where: short stacking energy: -47.848 Base-Backbone interact. energy: -0.150 local terms energy: -82.240538 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -23.417 flat angles C4'-P-C4' energy: -18.258 flat angles P-C4'-P energy: -11.289 tors. eta vs tors. theta energy: -4.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -140.374829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.374829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.374829 (E_RNA) where: Base-Base interactions energy: -54.980 where: short stacking energy: -36.092 Base-Backbone interact. energy: -0.535 local terms energy: -84.860155 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -21.404 flat angles C4'-P-C4' energy: -20.747 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -3.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -107.676931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.676931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.676931 (E_RNA) where: Base-Base interactions energy: -37.347 where: short stacking energy: -34.464 Base-Backbone interact. energy: -0.319 local terms energy: -70.011761 where: bonds (distance) C4'-P energy: -17.792 bonds (distance) P-C4' energy: -20.117 flat angles C4'-P-C4' energy: -19.555 flat angles P-C4'-P energy: -9.213 tors. eta vs tors. theta energy: -3.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -102.547257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.547257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.547257 (E_RNA) where: Base-Base interactions energy: -30.500 where: short stacking energy: -23.670 Base-Backbone interact. energy: -0.257 local terms energy: -71.790664 where: bonds (distance) C4'-P energy: -18.666 bonds (distance) P-C4' energy: -20.300 flat angles C4'-P-C4' energy: -17.614 flat angles P-C4'-P energy: -13.596 tors. eta vs tors. theta energy: -1.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -381.813285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.813285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.813285 (E_RNA) where: Base-Base interactions energy: -258.371 where: short stacking energy: -114.714 Base-Backbone interact. energy: -0.443 local terms energy: -122.999509 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -20.492 flat angles C4'-P-C4' energy: -25.311 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -31.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -360.904841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.904841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.904841 (E_RNA) where: Base-Base interactions energy: -240.960 where: short stacking energy: -98.491 Base-Backbone interact. energy: -0.028 local terms energy: -119.916869 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -24.295 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -27.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -348.896399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.896399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.896399 (E_RNA) where: Base-Base interactions energy: -238.326 where: short stacking energy: -104.867 Base-Backbone interact. energy: -0.180 local terms energy: -110.390451 where: bonds (distance) C4'-P energy: -20.788 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -19.826 flat angles P-C4'-P energy: -16.042 tors. eta vs tors. theta energy: -30.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -304.024822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.024822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.024822 (E_RNA) where: Base-Base interactions energy: -194.853 where: short stacking energy: -89.939 Base-Backbone interact. energy: -0.041 local terms energy: -109.131419 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -17.268 flat angles C4'-P-C4' energy: -22.584 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -27.855 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: 5, replica: 9 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -304.673488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.673488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.673488 (E_RNA) where: Base-Base interactions energy: -191.428 where: short stacking energy: -94.178 Base-Backbone interact. energy: 0.136 local terms energy: -113.381377 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -23.282 flat angles P-C4'-P energy: -11.341 tors. eta vs tors. theta energy: -31.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -215.922172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.922172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.922172 (E_RNA) where: Base-Base interactions energy: -128.859 where: short stacking energy: -66.146 Base-Backbone interact. energy: -0.210 local terms energy: -86.852962 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -13.844 flat angles C4'-P-C4' energy: -14.513 flat angles P-C4'-P energy: -14.156 tors. eta vs tors. theta energy: -20.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -129.212592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.212592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.212592 (E_RNA) where: Base-Base interactions energy: -45.921 where: short stacking energy: -45.921 Base-Backbone interact. energy: -0.128 local terms energy: -83.163505 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -16.859 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -7.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -116.949590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.949590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.949590 (E_RNA) where: Base-Base interactions energy: -43.818 where: short stacking energy: -33.905 Base-Backbone interact. energy: 1.198 local terms energy: -74.328949 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -17.629 flat angles P-C4'-P energy: -11.138 tors. eta vs tors. theta energy: -1.666 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: 9, replica: 6 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -112.002861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.002861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.002861 (E_RNA) where: Base-Base interactions energy: -54.529 where: short stacking energy: -47.494 Base-Backbone interact. energy: -1.126 local terms energy: -56.348409 where: bonds (distance) C4'-P energy: -16.217 bonds (distance) P-C4' energy: -13.442 flat angles C4'-P-C4' energy: -18.825 flat angles P-C4'-P energy: -6.616 tors. eta vs tors. theta energy: -1.247 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: 10, replica: 2 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -116.477838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.477838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.477838 (E_RNA) where: Base-Base interactions energy: -42.356 where: short stacking energy: -30.146 Base-Backbone interact. energy: -0.200 local terms energy: -73.922103 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -16.938 flat angles P-C4'-P energy: -6.208 tors. eta vs tors. theta energy: -5.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -394.599159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.599159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.599159 (E_RNA) where: Base-Base interactions energy: -266.677 where: short stacking energy: -117.579 Base-Backbone interact. energy: -0.050 local terms energy: -127.871734 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -22.116 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -34.189 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: 2, replica: 10 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -352.886879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.886879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.886879 (E_RNA) where: Base-Base interactions energy: -242.664 where: short stacking energy: -109.759 Base-Backbone interact. energy: -3.180 local terms energy: -107.042690 where: bonds (distance) C4'-P energy: -17.166 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -22.470 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -30.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -351.928254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.928254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.928254 (E_RNA) where: Base-Base interactions energy: -241.061 where: short stacking energy: -98.871 Base-Backbone interact. energy: -0.153 local terms energy: -110.714652 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -24.207 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -26.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -343.058025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.058025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.058025 (E_RNA) where: Base-Base interactions energy: -223.786 where: short stacking energy: -104.587 Base-Backbone interact. energy: -0.125 local terms energy: -119.147063 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -22.068 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -35.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -272.494993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.494993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.494993 (E_RNA) where: Base-Base interactions energy: -167.784 where: short stacking energy: -84.571 Base-Backbone interact. energy: -2.317 local terms energy: -102.393882 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -19.993 flat angles C4'-P-C4' energy: -22.293 flat angles P-C4'-P energy: -13.776 tors. eta vs tors. theta energy: -25.711 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: 6, replica: 1 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -227.449891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.449891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.449891 (E_RNA) where: Base-Base interactions energy: -138.295 where: short stacking energy: -68.893 Base-Backbone interact. energy: -0.661 local terms energy: -88.493830 where: bonds (distance) C4'-P energy: -16.306 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -23.736 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -12.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -125.198808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.198808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.198808 (E_RNA) where: Base-Base interactions energy: -39.888 where: short stacking energy: -37.447 Base-Backbone interact. energy: -0.768 local terms energy: -84.542716 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -23.204 flat angles P-C4'-P energy: -10.139 tors. eta vs tors. theta energy: -2.206 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: 8, replica: 4 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -125.902427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.902427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.902427 (E_RNA) where: Base-Base interactions energy: -48.589 where: short stacking energy: -38.145 Base-Backbone interact. energy: -0.171 local terms energy: -77.141777 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -20.242 flat angles C4'-P-C4' energy: -17.218 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -0.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -118.197093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.197093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.197093 (E_RNA) where: Base-Base interactions energy: -44.349 where: short stacking energy: -38.453 Base-Backbone interact. energy: -0.067 local terms energy: -73.781298 where: bonds (distance) C4'-P energy: -19.671 bonds (distance) P-C4' energy: -19.669 flat angles C4'-P-C4' energy: -22.029 flat angles P-C4'-P energy: -6.363 tors. eta vs tors. theta energy: -6.050 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: 10, replica: 2 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -110.834697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.834697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.834697 (E_RNA) where: Base-Base interactions energy: -31.417 where: short stacking energy: -28.876 Base-Backbone interact. energy: -0.647 local terms energy: -78.770554 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -17.293 flat angles C4'-P-C4' energy: -25.694 flat angles P-C4'-P energy: -11.272 tors. eta vs tors. theta energy: -4.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -398.629350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.629350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.629350 (E_RNA) where: Base-Base interactions energy: -271.755 where: short stacking energy: -121.196 Base-Backbone interact. energy: -0.014 local terms energy: -126.860793 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -36.332 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: 10 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -369.321088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.321088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.321088 (E_RNA) where: Base-Base interactions energy: -255.624 where: short stacking energy: -116.850 Base-Backbone interact. energy: -0.010 local terms energy: -113.687215 where: bonds (distance) C4'-P energy: -19.049 bonds (distance) P-C4' energy: -17.209 flat angles C4'-P-C4' energy: -26.219 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -32.385 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: 3, replica: 5 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -334.813733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.813733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.813733 (E_RNA) where: Base-Base interactions energy: -230.734 where: short stacking energy: -95.365 Base-Backbone interact. energy: -0.806 local terms energy: -103.273723 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -20.635 flat angles P-C4'-P energy: -6.666 tors. eta vs tors. theta energy: -28.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -345.035145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.035145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.035145 (E_RNA) where: Base-Base interactions energy: -237.932 where: short stacking energy: -87.133 Base-Backbone interact. energy: -1.129 local terms energy: -105.974404 where: bonds (distance) C4'-P energy: -18.773 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -23.013 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: 9 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -252.496450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.496450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.496450 (E_RNA) where: Base-Base interactions energy: -175.997 where: short stacking energy: -88.984 Base-Backbone interact. energy: -0.274 local terms energy: -76.224618 where: bonds (distance) C4'-P energy: -10.801 bonds (distance) P-C4' energy: -11.579 flat angles C4'-P-C4' energy: -17.831 flat angles P-C4'-P energy: -11.797 tors. eta vs tors. theta energy: -24.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -224.459353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.459353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.459353 (E_RNA) where: Base-Base interactions energy: -137.384 where: short stacking energy: -69.119 Base-Backbone interact. energy: -0.450 local terms energy: -86.625695 where: bonds (distance) C4'-P energy: -13.432 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -19.801 flat angles P-C4'-P energy: -16.135 tors. eta vs tors. theta energy: -14.430 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: 7, replica: 4 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -141.148989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.148989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.148989 (E_RNA) where: Base-Base interactions energy: -68.051 where: short stacking energy: -41.210 Base-Backbone interact. energy: -0.644 local terms energy: -72.453177 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -22.252 flat angles C4'-P-C4' energy: -16.804 flat angles P-C4'-P energy: -7.572 tors. eta vs tors. theta energy: -4.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -119.235871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.235871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.235871 (E_RNA) where: Base-Base interactions energy: -36.658 where: short stacking energy: -28.736 Base-Backbone interact. energy: -1.602 local terms energy: -80.975660 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -20.491 flat angles P-C4'-P energy: -8.992 tors. eta vs tors. theta energy: -4.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -138.925252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.925252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.925252 (E_RNA) where: Base-Base interactions energy: -62.286 where: short stacking energy: -46.027 Base-Backbone interact. energy: -0.183 local terms energy: -76.457129 where: bonds (distance) C4'-P energy: -16.174 bonds (distance) P-C4' energy: -18.947 flat angles C4'-P-C4' energy: -21.611 flat angles P-C4'-P energy: -10.819 tors. eta vs tors. theta energy: -8.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -115.561587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.561587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.561587 (E_RNA) where: Base-Base interactions energy: -51.982 where: short stacking energy: -48.580 Base-Backbone interact. energy: 0.454 local terms energy: -64.033762 where: bonds (distance) C4'-P energy: -17.392 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -18.481 flat angles P-C4'-P energy: -3.349 tors. eta vs tors. theta energy: -4.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -393.586090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.586090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.586090 (E_RNA) where: Base-Base interactions energy: -264.272 where: short stacking energy: -117.481 Base-Backbone interact. energy: -0.003 local terms energy: -129.311221 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -22.776 flat angles C4'-P-C4' energy: -24.665 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -37.244 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: 2, replica: 10 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -362.582140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.582140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.582140 (E_RNA) where: Base-Base interactions energy: -245.979 where: short stacking energy: -116.141 Base-Backbone interact. energy: -0.357 local terms energy: -116.246146 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -20.638 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -33.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -344.705817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.705817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.705817 (E_RNA) where: Base-Base interactions energy: -216.913 where: short stacking energy: -89.898 Base-Backbone interact. energy: -0.303 local terms energy: -127.489623 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -25.099 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -32.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -355.023791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.023791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.023791 (E_RNA) where: Base-Base interactions energy: -244.730 where: short stacking energy: -94.519 Base-Backbone interact. energy: -0.043 local terms energy: -110.250424 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -21.518 flat angles C4'-P-C4' energy: -24.414 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -26.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -267.238689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.238689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.238689 (E_RNA) where: Base-Base interactions energy: -158.143 where: short stacking energy: -68.796 Base-Backbone interact. energy: -0.571 local terms energy: -108.524777 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -23.942 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: -18.183 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: 1 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -210.087706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.087706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.087706 (E_RNA) where: Base-Base interactions energy: -117.290 where: short stacking energy: -72.548 Base-Backbone interact. energy: -0.218 local terms energy: -92.579791 where: bonds (distance) C4'-P energy: -20.880 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -21.509 flat angles P-C4'-P energy: -9.075 tors. eta vs tors. theta energy: -17.522 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: 7, replica: 4 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -126.373884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.373884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.373884 (E_RNA) where: Base-Base interactions energy: -48.889 where: short stacking energy: -48.889 Base-Backbone interact. energy: -0.073 local terms energy: -77.412054 where: bonds (distance) C4'-P energy: -17.184 bonds (distance) P-C4' energy: -19.440 flat angles C4'-P-C4' energy: -19.969 flat angles P-C4'-P energy: -15.160 tors. eta vs tors. theta energy: -5.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -122.666390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.666390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.666390 (E_RNA) where: Base-Base interactions energy: -39.724 where: short stacking energy: -33.515 Base-Backbone interact. energy: -0.148 local terms energy: -82.794777 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -19.811 flat angles C4'-P-C4' energy: -22.208 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -5.143 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: 9, replica: 6 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -108.993205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.993205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.993205 (E_RNA) where: Base-Base interactions energy: -42.087 where: short stacking energy: -34.682 Base-Backbone interact. energy: 0.938 local terms energy: -67.843730 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -18.136 flat angles C4'-P-C4' energy: -19.596 flat angles P-C4'-P energy: -8.076 tors. eta vs tors. theta energy: 1.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -108.995842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.995842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.995842 (E_RNA) where: Base-Base interactions energy: -43.552 where: short stacking energy: -22.183 Base-Backbone interact. energy: -0.190 local terms energy: -65.253356 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -18.370 flat angles C4'-P-C4' energy: -18.178 flat angles P-C4'-P energy: -13.507 tors. eta vs tors. theta energy: 4.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -391.176007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.176007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.176007 (E_RNA) where: Base-Base interactions energy: -267.822 where: short stacking energy: -117.277 Base-Backbone interact. energy: -0.225 local terms energy: -123.129149 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: -34.544 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: 2, replica: 10 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -366.664216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.664216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.664216 (E_RNA) where: Base-Base interactions energy: -241.788 where: short stacking energy: -109.782 Base-Backbone interact. energy: -0.378 local terms energy: -124.498834 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -22.336 flat angles C4'-P-C4' energy: -25.068 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -34.681 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: 5 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -349.895446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.895446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.895446 (E_RNA) where: Base-Base interactions energy: -238.041 where: short stacking energy: -97.076 Base-Backbone interact. energy: -0.009 local terms energy: -111.845518 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -18.894 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -31.392 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: 8 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -342.027303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.027303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.027303 (E_RNA) where: Base-Base interactions energy: -239.424 where: short stacking energy: -95.937 Base-Backbone interact. energy: 4.605 local terms energy: -107.208259 where: bonds (distance) C4'-P energy: -18.950 bonds (distance) P-C4' energy: -19.245 flat angles C4'-P-C4' energy: -23.484 flat angles P-C4'-P energy: -15.192 tors. eta vs tors. theta energy: -30.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -264.458677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.458677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.458677 (E_RNA) where: Base-Base interactions energy: -158.871 where: short stacking energy: -85.359 Base-Backbone interact. energy: -0.209 local terms energy: -105.378876 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -12.634 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: 6, replica: 1 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -221.854837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.854837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.854837 (E_RNA) where: Base-Base interactions energy: -133.593 where: short stacking energy: -72.820 Base-Backbone interact. energy: -0.117 local terms energy: -88.144422 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -14.836 flat angles P-C4'-P energy: -14.745 tors. eta vs tors. theta energy: -16.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -136.804829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.804829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.804829 (E_RNA) where: Base-Base interactions energy: -60.660 where: short stacking energy: -45.712 Base-Backbone interact. energy: -0.167 local terms energy: -75.977748 where: bonds (distance) C4'-P energy: -19.075 bonds (distance) P-C4' energy: -18.608 flat angles C4'-P-C4' energy: -13.946 flat angles P-C4'-P energy: -14.760 tors. eta vs tors. theta energy: -9.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -128.160404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.160404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.160404 (E_RNA) where: Base-Base interactions energy: -53.781 where: short stacking energy: -43.241 Base-Backbone interact. energy: -1.011 local terms energy: -73.367777 where: bonds (distance) C4'-P energy: -21.028 bonds (distance) P-C4' energy: -20.854 flat angles C4'-P-C4' energy: -18.793 flat angles P-C4'-P energy: -9.014 tors. eta vs tors. theta energy: -3.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -118.174222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.174222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.174222 (E_RNA) where: Base-Base interactions energy: -48.350 where: short stacking energy: -42.681 Base-Backbone interact. energy: -0.596 local terms energy: -69.228562 where: bonds (distance) C4'-P energy: -16.567 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -12.642 flat angles P-C4'-P energy: -13.221 tors. eta vs tors. theta energy: -3.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -112.508209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.508209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.508209 (E_RNA) where: Base-Base interactions energy: -50.743 where: short stacking energy: -36.816 Base-Backbone interact. energy: -0.564 local terms energy: -61.201282 where: bonds (distance) C4'-P energy: -10.237 bonds (distance) P-C4' energy: -21.913 flat angles C4'-P-C4' energy: -9.966 flat angles P-C4'-P energy: -9.614 tors. eta vs tors. theta energy: -9.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -393.621497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.621497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.621497 (E_RNA) where: Base-Base interactions energy: -270.903 where: short stacking energy: -116.833 Base-Backbone interact. energy: -0.853 local terms energy: -121.865835 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -35.143 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: 10 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -354.425544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.425544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.425544 (E_RNA) where: Base-Base interactions energy: -239.027 where: short stacking energy: -103.289 Base-Backbone interact. energy: -0.483 local terms energy: -114.915433 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -24.294 flat angles P-C4'-P energy: -17.721 tors. eta vs tors. theta energy: -28.998 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: 3, replica: 5 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -327.187322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.187322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.187322 (E_RNA) where: Base-Base interactions energy: -209.112 where: short stacking energy: -87.614 Base-Backbone interact. energy: -0.772 local terms energy: -117.303123 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -22.208 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -30.638 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: 4, replica: 8 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -334.723375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.723375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.723375 (E_RNA) where: Base-Base interactions energy: -228.230 where: short stacking energy: -93.930 Base-Backbone interact. energy: -0.093 local terms energy: -106.399839 where: bonds (distance) C4'-P energy: -18.208 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -23.482 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: -26.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -292.860263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.860263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.860263 (E_RNA) where: Base-Base interactions energy: -191.709 where: short stacking energy: -83.341 Base-Backbone interact. energy: 1.527 local terms energy: -102.678793 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -21.713 flat angles P-C4'-P energy: -16.650 tors. eta vs tors. theta energy: -22.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -139.944807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.944807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.944807 (E_RNA) where: Base-Base interactions energy: -57.637 where: short stacking energy: -53.454 Base-Backbone interact. energy: -0.218 local terms energy: -82.089795 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -18.051 flat angles P-C4'-P energy: -9.562 tors. eta vs tors. theta energy: -12.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -200.494592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.494592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.494592 (E_RNA) where: Base-Base interactions energy: -117.688 where: short stacking energy: -57.907 Base-Backbone interact. energy: -0.082 local terms energy: -82.724577 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -22.407 flat angles C4'-P-C4' energy: -19.691 flat angles P-C4'-P energy: -12.279 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: 8, replica: 2 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -120.457783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.457783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.457783 (E_RNA) where: Base-Base interactions energy: -49.028 where: short stacking energy: -46.155 Base-Backbone interact. energy: 0.846 local terms energy: -72.275308 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -17.608 flat angles P-C4'-P energy: -9.190 tors. eta vs tors. theta energy: -4.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -130.469373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.469373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.469373 (E_RNA) where: Base-Base interactions energy: -69.622 where: short stacking energy: -42.346 Base-Backbone interact. energy: 0.731 local terms energy: -61.578369 where: bonds (distance) C4'-P energy: -16.936 bonds (distance) P-C4' energy: -18.024 flat angles C4'-P-C4' energy: -17.224 flat angles P-C4'-P energy: -7.952 tors. eta vs tors. theta energy: -1.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -112.992998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.992998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.992998 (E_RNA) where: Base-Base interactions energy: -44.995 where: short stacking energy: -41.064 Base-Backbone interact. energy: -0.061 local terms energy: -67.937060 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -16.342 flat angles P-C4'-P energy: -7.936 tors. eta vs tors. theta energy: -0.293 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: 7 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -395.716114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.716114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.716114 (E_RNA) where: Base-Base interactions energy: -265.101 where: short stacking energy: -114.255 Base-Backbone interact. energy: -0.528 local terms energy: -130.087797 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -36.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -356.684352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.684352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.684352 (E_RNA) where: Base-Base interactions energy: -235.426 where: short stacking energy: -103.212 Base-Backbone interact. energy: -0.000 local terms energy: -121.258134 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -23.667 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -31.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -331.979040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.979040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.979040 (E_RNA) where: Base-Base interactions energy: -230.721 where: short stacking energy: -93.910 Base-Backbone interact. energy: -0.400 local terms energy: -100.857785 where: bonds (distance) C4'-P energy: -14.799 bonds (distance) P-C4' energy: -22.195 flat angles C4'-P-C4' energy: -22.329 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -23.957 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: 5 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -322.488334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.488334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.488334 (E_RNA) where: Base-Base interactions energy: -214.379 where: short stacking energy: -87.662 Base-Backbone interact. energy: -0.354 local terms energy: -107.754747 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -19.675 flat angles P-C4'-P energy: -11.998 tors. eta vs tors. theta energy: -24.489 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: 5, replica: 9 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -302.968563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.968563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.968563 (E_RNA) where: Base-Base interactions energy: -193.694 where: short stacking energy: -89.712 Base-Backbone interact. energy: -0.935 local terms energy: -108.339402 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -10.003 tors. eta vs tors. theta energy: -28.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -149.996933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.996933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.996933 (E_RNA) where: Base-Base interactions energy: -57.321 where: short stacking energy: -48.924 Base-Backbone interact. energy: 1.093 local terms energy: -93.769582 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -19.773 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -5.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -200.115331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.115331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.115331 (E_RNA) where: Base-Base interactions energy: -110.808 where: short stacking energy: -56.456 Base-Backbone interact. energy: 0.228 local terms energy: -89.535990 where: bonds (distance) C4'-P energy: -18.925 bonds (distance) P-C4' energy: -20.747 flat angles C4'-P-C4' energy: -24.787 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: -10.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -112.122092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.122092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.122092 (E_RNA) where: Base-Base interactions energy: -43.164 where: short stacking energy: -36.002 Base-Backbone interact. energy: -0.311 local terms energy: -68.647233 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -11.597 flat angles P-C4'-P energy: -13.318 tors. eta vs tors. theta energy: -1.666 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: 9, replica: 6 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -115.569872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.569872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.569872 (E_RNA) where: Base-Base interactions energy: -41.293 where: short stacking energy: -39.333 Base-Backbone interact. energy: 0.677 local terms energy: -74.953464 where: bonds (distance) C4'-P energy: -17.556 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -21.502 flat angles P-C4'-P energy: -14.092 tors. eta vs tors. theta energy: 0.685 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: 4 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -114.882735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.882735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.882735 (E_RNA) where: Base-Base interactions energy: -48.771 where: short stacking energy: -46.797 Base-Backbone interact. energy: -0.174 local terms energy: -65.937810 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -16.978 flat angles C4'-P-C4' energy: -13.097 flat angles P-C4'-P energy: -10.082 tors. eta vs tors. theta energy: -0.524 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: 7 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -386.781212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.781212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.781212 (E_RNA) where: Base-Base interactions energy: -261.065 where: short stacking energy: -119.022 Base-Backbone interact. energy: 1.110 local terms energy: -126.825352 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -25.844 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -30.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -368.290900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.290900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.290900 (E_RNA) where: Base-Base interactions energy: -247.359 where: short stacking energy: -108.523 Base-Backbone interact. energy: -0.807 local terms energy: -120.124624 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -24.021 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -34.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -355.699525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.699525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.699525 (E_RNA) where: Base-Base interactions energy: -246.417 where: short stacking energy: -103.078 Base-Backbone interact. energy: -0.007 local terms energy: -109.274990 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -20.023 flat angles C4'-P-C4' energy: -23.158 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -30.072 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: 4, replica: 5 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -346.224354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.224354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.224354 (E_RNA) where: Base-Base interactions energy: -234.565 where: short stacking energy: -94.797 Base-Backbone interact. energy: -0.005 local terms energy: -111.653754 where: bonds (distance) C4'-P energy: -24.171 bonds (distance) P-C4' energy: -16.969 flat angles C4'-P-C4' energy: -23.649 flat angles P-C4'-P energy: -16.242 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: 5, replica: 9 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -289.733617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.733617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.733617 (E_RNA) where: Base-Base interactions energy: -181.993 where: short stacking energy: -92.165 Base-Backbone interact. energy: -0.244 local terms energy: -107.497365 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -20.527 flat angles P-C4'-P energy: -13.095 tors. eta vs tors. theta energy: -27.169 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: 6, replica: 1 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -226.289472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.289472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.289472 (E_RNA) where: Base-Base interactions energy: -127.397 where: short stacking energy: -71.820 Base-Backbone interact. energy: 0.550 local terms energy: -99.443385 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -20.485 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -17.864 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: 7, replica: 3 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -135.174556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.174556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.174556 (E_RNA) where: Base-Base interactions energy: -51.117 where: short stacking energy: -46.478 Base-Backbone interact. energy: 0.261 local terms energy: -84.318204 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -21.426 flat angles C4'-P-C4' energy: -21.274 flat angles P-C4'-P energy: -11.935 tors. eta vs tors. theta energy: -9.395 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: 8, replica: 6 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -122.203052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.203052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.203052 (E_RNA) where: Base-Base interactions energy: -44.558 where: short stacking energy: -23.084 Base-Backbone interact. energy: -2.041 local terms energy: -75.604431 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -17.996 flat angles C4'-P-C4' energy: -17.451 flat angles P-C4'-P energy: -15.193 tors. eta vs tors. theta energy: -2.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -111.851653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.851653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.851653 (E_RNA) where: Base-Base interactions energy: -40.943 where: short stacking energy: -36.345 Base-Backbone interact. energy: 0.927 local terms energy: -71.835666 where: bonds (distance) C4'-P energy: -19.475 bonds (distance) P-C4' energy: -20.755 flat angles C4'-P-C4' energy: -19.155 flat angles P-C4'-P energy: -10.845 tors. eta vs tors. theta energy: -1.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -101.217839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.217839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.217839 (E_RNA) where: Base-Base interactions energy: -33.893 where: short stacking energy: -17.055 Base-Backbone interact. energy: -0.429 local terms energy: -66.895665 where: bonds (distance) C4'-P energy: -17.394 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -12.685 flat angles P-C4'-P energy: -12.171 tors. eta vs tors. theta energy: 2.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -396.075965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.075965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.075965 (E_RNA) where: Base-Base interactions energy: -268.480 where: short stacking energy: -118.391 Base-Backbone interact. energy: -0.457 local terms energy: -127.138931 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -26.229 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -33.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -368.067163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.067163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.067163 (E_RNA) where: Base-Base interactions energy: -246.653 where: short stacking energy: -107.725 Base-Backbone interact. energy: 0.154 local terms energy: -121.568000 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -24.397 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -33.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -366.596422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.596422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.596422 (E_RNA) where: Base-Base interactions energy: -255.685 where: short stacking energy: -101.941 Base-Backbone interact. energy: -0.449 local terms energy: -110.462692 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -23.854 flat angles P-C4'-P energy: -12.122 tors. eta vs tors. theta energy: -28.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -348.529183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.529183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.529183 (E_RNA) where: Base-Base interactions energy: -223.756 where: short stacking energy: -93.902 Base-Backbone interact. energy: -0.592 local terms energy: -124.180799 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -31.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -277.209607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.209607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.209607 (E_RNA) where: Base-Base interactions energy: -169.897 where: short stacking energy: -96.214 Base-Backbone interact. energy: -0.074 local terms energy: -107.239090 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -15.083 flat angles P-C4'-P energy: -15.963 tors. eta vs tors. theta energy: -28.059 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: 1 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -232.107858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.107858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.107858 (E_RNA) where: Base-Base interactions energy: -145.593 where: short stacking energy: -82.892 Base-Backbone interact. energy: -0.105 local terms energy: -86.409130 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -18.725 flat angles P-C4'-P energy: -7.469 tors. eta vs tors. theta energy: -15.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -145.905230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.905230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.905230 (E_RNA) where: Base-Base interactions energy: -70.882 where: short stacking energy: -43.282 Base-Backbone interact. energy: -0.256 local terms energy: -74.767199 where: bonds (distance) C4'-P energy: -16.120 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -22.676 flat angles P-C4'-P energy: -10.617 tors. eta vs tors. theta energy: -3.670 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: 100 Temperature: 1.250000 Total energy: -126.345847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.345847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.345847 (E_RNA) where: Base-Base interactions energy: -47.384 where: short stacking energy: -47.384 Base-Backbone interact. energy: 1.227 local terms energy: -80.189173 where: bonds (distance) C4'-P energy: -16.338 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -21.242 flat angles P-C4'-P energy: -12.689 tors. eta vs tors. theta energy: -4.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -116.078694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.078694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.078694 (E_RNA) where: Base-Base interactions energy: -51.021 where: short stacking energy: -37.676 Base-Backbone interact. energy: 1.327 local terms energy: -66.384362 where: bonds (distance) C4'-P energy: -15.189 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -16.530 flat angles P-C4'-P energy: -12.498 tors. eta vs tors. theta energy: -1.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -114.512062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.512062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.512062 (E_RNA) where: Base-Base interactions energy: -32.549 where: short stacking energy: -25.774 Base-Backbone interact. energy: -0.638 local terms energy: -81.325176 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -16.547 flat angles P-C4'-P energy: -14.343 tors. eta vs tors. theta energy: 1.391 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: 1, replica: 7 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -389.132919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.132919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.132919 (E_RNA) where: Base-Base interactions energy: -259.183 where: short stacking energy: -117.548 Base-Backbone interact. energy: -0.233 local terms energy: -129.717116 where: bonds (distance) C4'-P energy: -17.967 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -38.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -369.755470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.755470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.755470 (E_RNA) where: Base-Base interactions energy: -248.522 where: short stacking energy: -107.596 Base-Backbone interact. energy: -0.625 local terms energy: -120.608451 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -21.620 flat angles C4'-P-C4' energy: -25.443 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -33.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -355.565909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.565909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.565909 (E_RNA) where: Base-Base interactions energy: -238.584 where: short stacking energy: -113.821 Base-Backbone interact. energy: -0.057 local terms energy: -116.925488 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -20.948 flat angles C4'-P-C4' energy: -21.550 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -34.376 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: 4, replica: 5 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -321.990569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.990569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.990569 (E_RNA) where: Base-Base interactions energy: -210.098 where: short stacking energy: -87.645 Base-Backbone interact. energy: -0.362 local terms energy: -111.530299 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -18.415 flat angles C4'-P-C4' energy: -24.899 flat angles P-C4'-P energy: -18.347 tors. eta vs tors. theta energy: -31.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -265.010693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.010693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.010693 (E_RNA) where: Base-Base interactions energy: -164.778 where: short stacking energy: -79.801 Base-Backbone interact. energy: -0.067 local terms energy: -100.165242 where: bonds (distance) C4'-P energy: -16.090 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -19.921 flat angles P-C4'-P energy: -12.344 tors. eta vs tors. theta energy: -27.750 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: 6, replica: 6 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -176.578496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.578496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.578496 (E_RNA) where: Base-Base interactions energy: -88.076 where: short stacking energy: -42.082 Base-Backbone interact. energy: 0.961 local terms energy: -89.463943 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -22.681 flat angles P-C4'-P energy: -13.992 tors. eta vs tors. theta energy: -3.146 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: 1 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -219.285290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.285290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.285290 (E_RNA) where: Base-Base interactions energy: -123.854 where: short stacking energy: -57.791 Base-Backbone interact. energy: -0.792 local terms energy: -94.640021 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -14.121 flat angles P-C4'-P energy: -16.711 tors. eta vs tors. theta energy: -16.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -127.415839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.415839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.415839 (E_RNA) where: Base-Base interactions energy: -49.529 where: short stacking energy: -43.590 Base-Backbone interact. energy: -1.339 local terms energy: -76.548006 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -15.218 flat angles C4'-P-C4' energy: -24.622 flat angles P-C4'-P energy: -10.954 tors. eta vs tors. theta energy: -8.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -114.131009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.131009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.131009 (E_RNA) where: Base-Base interactions energy: -38.596 where: short stacking energy: -38.596 Base-Backbone interact. energy: -0.310 local terms energy: -75.225307 where: bonds (distance) C4'-P energy: -20.184 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -19.153 flat angles P-C4'-P energy: -8.625 tors. eta vs tors. theta energy: -2.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -109.943882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.943882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.943882 (E_RNA) where: Base-Base interactions energy: -45.095 where: short stacking energy: -38.437 Base-Backbone interact. energy: -0.506 local terms energy: -64.342917 where: bonds (distance) C4'-P energy: -17.433 bonds (distance) P-C4' energy: -17.327 flat angles C4'-P-C4' energy: -17.594 flat angles P-C4'-P energy: -8.101 tors. eta vs tors. theta energy: -3.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -405.175229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.175229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.175229 (E_RNA) where: Base-Base interactions energy: -275.157 where: short stacking energy: -131.505 Base-Backbone interact. energy: -0.023 local terms energy: -129.995928 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -21.195 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -38.747 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: 8 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -367.057005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.057005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.057005 (E_RNA) where: Base-Base interactions energy: -258.491 where: short stacking energy: -100.401 Base-Backbone interact. energy: -0.328 local terms energy: -108.237564 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -15.073 flat angles C4'-P-C4' energy: -22.258 flat angles P-C4'-P energy: -15.579 tors. eta vs tors. theta energy: -31.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -356.556319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.556319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.556319 (E_RNA) where: Base-Base interactions energy: -239.688 where: short stacking energy: -111.133 Base-Backbone interact. energy: -0.616 local terms energy: -116.252423 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -25.969 flat angles P-C4'-P energy: -12.169 tors. eta vs tors. theta energy: -31.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -325.922750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.922750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.922750 (E_RNA) where: Base-Base interactions energy: -206.997 where: short stacking energy: -92.047 Base-Backbone interact. energy: -0.457 local terms energy: -118.468783 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -21.839 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -31.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -294.649667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.649667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.649667 (E_RNA) where: Base-Base interactions energy: -179.859 where: short stacking energy: -81.204 Base-Backbone interact. energy: -0.672 local terms energy: -114.118726 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -22.135 flat angles P-C4'-P energy: -14.802 tors. eta vs tors. theta energy: -32.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -221.798314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.798314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.798314 (E_RNA) where: Base-Base interactions energy: -122.119 where: short stacking energy: -78.672 Base-Backbone interact. energy: -0.193 local terms energy: -99.486652 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -18.438 flat angles C4'-P-C4' energy: -23.733 flat angles P-C4'-P energy: -15.881 tors. eta vs tors. theta energy: -17.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -206.974564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.974564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.974564 (E_RNA) where: Base-Base interactions energy: -118.010 where: short stacking energy: -64.673 Base-Backbone interact. energy: 0.030 local terms energy: -88.994483 where: bonds (distance) C4'-P energy: -16.261 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -19.612 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -11.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -123.750264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.750264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.750264 (E_RNA) where: Base-Base interactions energy: -47.219 where: short stacking energy: -33.268 Base-Backbone interact. energy: -0.316 local terms energy: -76.215848 where: bonds (distance) C4'-P energy: -13.993 bonds (distance) P-C4' energy: -21.890 flat angles C4'-P-C4' energy: -22.552 flat angles P-C4'-P energy: -14.303 tors. eta vs tors. theta energy: -3.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -116.280230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.280230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.280230 (E_RNA) where: Base-Base interactions energy: -43.115 where: short stacking energy: -36.776 Base-Backbone interact. energy: -0.757 local terms energy: -72.408111 where: bonds (distance) C4'-P energy: -16.621 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -14.463 flat angles P-C4'-P energy: -10.600 tors. eta vs tors. theta energy: -7.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -102.217973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.217973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.217973 (E_RNA) where: Base-Base interactions energy: -30.302 where: short stacking energy: -13.588 Base-Backbone interact. energy: -1.249 local terms energy: -70.666877 where: bonds (distance) C4'-P energy: -27.243 bonds (distance) P-C4' energy: -21.621 flat angles C4'-P-C4' energy: -11.782 flat angles P-C4'-P energy: -9.841 tors. eta vs tors. theta energy: -0.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -386.068970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.068970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.068970 (E_RNA) where: Base-Base interactions energy: -258.234 where: short stacking energy: -116.517 Base-Backbone interact. energy: -0.291 local terms energy: -127.544045 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -23.652 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -36.567 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: 2, replica: 8 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -365.703515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.703515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.703515 (E_RNA) where: Base-Base interactions energy: -245.535 where: short stacking energy: -98.347 Base-Backbone interact. energy: -0.051 local terms energy: -120.117857 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -23.811 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -29.343 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: 10 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -365.142538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.142538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.142538 (E_RNA) where: Base-Base interactions energy: -248.812 where: short stacking energy: -98.947 Base-Backbone interact. energy: -0.500 local terms energy: -115.830783 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -28.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -296.837756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.837756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.837756 (E_RNA) where: Base-Base interactions energy: -191.789 where: short stacking energy: -87.319 Base-Backbone interact. energy: -0.071 local terms energy: -104.977745 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -19.909 flat angles C4'-P-C4' energy: -21.021 flat angles P-C4'-P energy: -12.745 tors. eta vs tors. theta energy: -31.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -304.044264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.044264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.044264 (E_RNA) where: Base-Base interactions energy: -195.792 where: short stacking energy: -92.251 Base-Backbone interact. energy: -0.122 local terms energy: -108.130087 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -20.591 flat angles P-C4'-P energy: -15.134 tors. eta vs tors. theta energy: -24.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -223.738345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.738345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.738345 (E_RNA) where: Base-Base interactions energy: -122.339 where: short stacking energy: -80.357 Base-Backbone interact. energy: -0.507 local terms energy: -100.892969 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -18.127 flat angles C4'-P-C4' energy: -24.439 flat angles P-C4'-P energy: -13.755 tors. eta vs tors. theta energy: -20.980 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: 7, replica: 1 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -203.689772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.689772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.689772 (E_RNA) where: Base-Base interactions energy: -123.019 where: short stacking energy: -63.468 Base-Backbone interact. energy: -0.113 local terms energy: -80.557542 where: bonds (distance) C4'-P energy: -17.680 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -18.524 flat angles P-C4'-P energy: -8.556 tors. eta vs tors. theta energy: -11.928 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: 8, replica: 4 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -113.990798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.990798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.990798 (E_RNA) where: Base-Base interactions energy: -39.089 where: short stacking energy: -38.436 Base-Backbone interact. energy: -0.286 local terms energy: -74.616489 where: bonds (distance) C4'-P energy: -24.606 bonds (distance) P-C4' energy: -15.404 flat angles C4'-P-C4' energy: -16.585 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -0.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -127.284978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.284978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.284978 (E_RNA) where: Base-Base interactions energy: -38.250 where: short stacking energy: -38.014 Base-Backbone interact. energy: -0.290 local terms energy: -88.745114 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -19.395 flat angles P-C4'-P energy: -12.891 tors. eta vs tors. theta energy: -8.154 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: 10, replica: 3 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -110.797068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.797068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.797068 (E_RNA) where: Base-Base interactions energy: -47.517 where: short stacking energy: -21.156 Base-Backbone interact. energy: -1.007 local terms energy: -62.272842 where: bonds (distance) C4'-P energy: -16.579 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -19.331 flat angles P-C4'-P energy: -8.660 tors. eta vs tors. theta energy: 3.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -370.248371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.248371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.248371 (E_RNA) where: Base-Base interactions energy: -255.502 where: short stacking energy: -102.913 Base-Backbone interact. energy: -0.032 local terms energy: -114.714403 where: bonds (distance) C4'-P energy: -18.016 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -24.908 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -30.772 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: 7 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -389.305227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.305227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.305227 (E_RNA) where: Base-Base interactions energy: -279.096 where: short stacking energy: -120.937 Base-Backbone interact. energy: -0.415 local terms energy: -109.794924 where: bonds (distance) C4'-P energy: -15.478 bonds (distance) P-C4' energy: -21.702 flat angles C4'-P-C4' energy: -24.035 flat angles P-C4'-P energy: -15.362 tors. eta vs tors. theta energy: -33.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -302.550302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.550302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.550302 (E_RNA) where: Base-Base interactions energy: -195.704 where: short stacking energy: -93.499 Base-Backbone interact. energy: -0.123 local terms energy: -106.723255 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -23.155 flat angles P-C4'-P energy: -12.666 tors. eta vs tors. theta energy: -22.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -355.975239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.975239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.975239 (E_RNA) where: Base-Base interactions energy: -246.639 where: short stacking energy: -105.212 Base-Backbone interact. energy: -1.260 local terms energy: -108.075833 where: bonds (distance) C4'-P energy: -18.909 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -19.320 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -28.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -321.034639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.034639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.034639 (E_RNA) where: Base-Base interactions energy: -215.175 where: short stacking energy: -87.083 Base-Backbone interact. energy: -0.582 local terms energy: -105.277632 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -17.063 flat angles C4'-P-C4' energy: -24.205 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -25.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -211.471738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.471738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.471738 (E_RNA) where: Base-Base interactions energy: -114.926 where: short stacking energy: -58.492 Base-Backbone interact. energy: -1.125 local terms energy: -95.420555 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -22.456 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -13.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -193.877404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.877404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.877404 (E_RNA) where: Base-Base interactions energy: -109.859 where: short stacking energy: -54.014 Base-Backbone interact. energy: 1.282 local terms energy: -85.300870 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -18.027 flat angles C4'-P-C4' energy: -19.750 flat angles P-C4'-P energy: -13.699 tors. eta vs tors. theta energy: -15.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -120.892026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.892026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.892026 (E_RNA) where: Base-Base interactions energy: -52.260 where: short stacking energy: -37.005 Base-Backbone interact. energy: -0.535 local terms energy: -68.096682 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -20.205 flat angles P-C4'-P energy: -12.517 tors. eta vs tors. theta energy: 3.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -110.415726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.415726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.415726 (E_RNA) where: Base-Base interactions energy: -28.745 where: short stacking energy: -25.028 Base-Backbone interact. energy: -0.451 local terms energy: -81.220253 where: bonds (distance) C4'-P energy: -23.794 bonds (distance) P-C4' energy: -20.766 flat angles C4'-P-C4' energy: -19.777 flat angles P-C4'-P energy: -15.572 tors. eta vs tors. theta energy: -1.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -110.342157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.342157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.342157 (E_RNA) where: Base-Base interactions energy: -44.473 where: short stacking energy: -36.189 Base-Backbone interact. energy: -0.560 local terms energy: -65.308474 where: bonds (distance) C4'-P energy: -13.868 bonds (distance) P-C4' energy: -17.262 flat angles C4'-P-C4' energy: -21.970 flat angles P-C4'-P energy: -8.974 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: 8 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -369.371307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.371307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.371307 (E_RNA) where: Base-Base interactions energy: -247.122 where: short stacking energy: -106.690 Base-Backbone interact. energy: -1.390 local terms energy: -120.858937 where: bonds (distance) C4'-P energy: -18.057 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -33.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -385.816347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.816347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.816347 (E_RNA) where: Base-Base interactions energy: -258.515 where: short stacking energy: -110.300 Base-Backbone interact. energy: -0.576 local terms energy: -126.725091 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -26.257 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -36.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -297.372911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.372911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.372911 (E_RNA) where: Base-Base interactions energy: -195.125 where: short stacking energy: -91.014 Base-Backbone interact. energy: -0.134 local terms energy: -102.114536 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -20.271 flat angles C4'-P-C4' energy: -19.524 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -22.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -313.727731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.727731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.727731 (E_RNA) where: Base-Base interactions energy: -214.654 where: short stacking energy: -91.857 Base-Backbone interact. energy: 0.536 local terms energy: -99.609033 where: bonds (distance) C4'-P energy: -21.782 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -14.645 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -27.238 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: 10 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -338.260103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.260103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.260103 (E_RNA) where: Base-Base interactions energy: -243.801 where: short stacking energy: -100.653 Base-Backbone interact. energy: -0.329 local terms energy: -94.130040 where: bonds (distance) C4'-P energy: -11.353 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -20.090 flat angles P-C4'-P energy: -14.181 tors. eta vs tors. theta energy: -27.228 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: 6, replica: 1 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -204.004498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.004498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.004498 (E_RNA) where: Base-Base interactions energy: -122.303 where: short stacking energy: -75.150 Base-Backbone interact. energy: -0.140 local terms energy: -81.561307 where: bonds (distance) C4'-P energy: -14.455 bonds (distance) P-C4' energy: -17.954 flat angles C4'-P-C4' energy: -17.252 flat angles P-C4'-P energy: -13.203 tors. eta vs tors. theta energy: -18.696 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: 6 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -197.595049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.595049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.595049 (E_RNA) where: Base-Base interactions energy: -115.806 where: short stacking energy: -67.959 Base-Backbone interact. energy: 0.124 local terms energy: -81.912903 where: bonds (distance) C4'-P energy: -13.741 bonds (distance) P-C4' energy: -13.881 flat angles C4'-P-C4' energy: -19.836 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -17.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -122.754099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.754099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.754099 (E_RNA) where: Base-Base interactions energy: -43.780 where: short stacking energy: -39.819 Base-Backbone interact. energy: 1.931 local terms energy: -80.904615 where: bonds (distance) C4'-P energy: -16.180 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -19.470 flat angles P-C4'-P energy: -9.061 tors. eta vs tors. theta energy: -10.336 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: 9, replica: 4 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -120.662163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.662163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.662163 (E_RNA) where: Base-Base interactions energy: -52.882 where: short stacking energy: -47.459 Base-Backbone interact. energy: -1.543 local terms energy: -66.236423 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -14.435 flat angles C4'-P-C4' energy: -17.450 flat angles P-C4'-P energy: -10.407 tors. eta vs tors. theta energy: -2.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -99.473935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.473935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.473935 (E_RNA) where: Base-Base interactions energy: -33.397 where: short stacking energy: -28.397 Base-Backbone interact. energy: -0.626 local terms energy: -65.450931 where: bonds (distance) C4'-P energy: -16.911 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -16.468 flat angles P-C4'-P energy: -9.569 tors. eta vs tors. theta energy: 4.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -386.762148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.762148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.762148 (E_RNA) where: Base-Base interactions energy: -259.982 where: short stacking energy: -118.947 Base-Backbone interact. energy: 0.103 local terms energy: -126.883103 where: bonds (distance) C4'-P energy: -21.629 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -34.530 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: 2, replica: 8 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -355.970873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.970873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.970873 (E_RNA) where: Base-Base interactions energy: -253.593 where: short stacking energy: -107.105 Base-Backbone interact. energy: 0.471 local terms energy: -102.849289 where: bonds (distance) C4'-P energy: -13.051 bonds (distance) P-C4' energy: -20.018 flat angles C4'-P-C4' energy: -22.685 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -27.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -296.590819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.590819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.590819 (E_RNA) where: Base-Base interactions energy: -190.107 where: short stacking energy: -92.021 Base-Backbone interact. energy: 1.179 local terms energy: -107.662254 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -16.385 flat angles C4'-P-C4' energy: -23.290 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -24.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -326.854001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.854001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.854001 (E_RNA) where: Base-Base interactions energy: -224.400 where: short stacking energy: -100.335 Base-Backbone interact. energy: -0.444 local terms energy: -102.009932 where: bonds (distance) C4'-P energy: -16.284 bonds (distance) P-C4' energy: -17.577 flat angles C4'-P-C4' energy: -22.576 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: -28.883 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: 10 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -324.473712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.473712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.473712 (E_RNA) where: Base-Base interactions energy: -226.430 where: short stacking energy: -97.865 Base-Backbone interact. energy: -0.097 local terms energy: -97.946521 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -19.039 flat angles P-C4'-P energy: -15.494 tors. eta vs tors. theta energy: -22.617 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: 1 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -208.356551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.356551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.356551 (E_RNA) where: Base-Base interactions energy: -112.349 where: short stacking energy: -72.895 Base-Backbone interact. energy: -0.023 local terms energy: -95.984226 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -17.620 flat angles P-C4'-P energy: -14.803 tors. eta vs tors. theta energy: -19.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -135.278646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.278646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.278646 (E_RNA) where: Base-Base interactions energy: -55.140 where: short stacking energy: -55.140 Base-Backbone interact. energy: -0.267 local terms energy: -79.871726 where: bonds (distance) C4'-P energy: -12.600 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -20.531 flat angles P-C4'-P energy: -14.008 tors. eta vs tors. theta energy: -10.335 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: 8, replica: 6 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -137.783568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.783568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.783568 (E_RNA) where: Base-Base interactions energy: -72.660 where: short stacking energy: -30.563 Base-Backbone interact. energy: -0.751 local terms energy: -64.372437 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -20.166 flat angles C4'-P-C4' energy: -11.337 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: 6.430 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: 9, replica: 2 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -113.206962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.206962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.206962 (E_RNA) where: Base-Base interactions energy: -39.969 where: short stacking energy: -39.969 Base-Backbone interact. energy: -0.783 local terms energy: -72.455513 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -19.405 flat angles C4'-P-C4' energy: -21.975 flat angles P-C4'-P energy: -12.068 tors. eta vs tors. theta energy: -0.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -113.814631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.814631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.814631 (E_RNA) where: Base-Base interactions energy: -51.019 where: short stacking energy: -46.668 Base-Backbone interact. energy: 1.673 local terms energy: -64.469349 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -13.933 flat angles C4'-P-C4' energy: -18.192 flat angles P-C4'-P energy: -3.159 tors. eta vs tors. theta energy: -4.314 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: -390.700843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.700843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.700843 (E_RNA) where: Base-Base interactions energy: -267.900 where: short stacking energy: -123.169 Base-Backbone interact. energy: -0.279 local terms energy: -122.521946 where: bonds (distance) C4'-P energy: -19.214 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -22.645 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -37.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -308.462886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.462886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.462886 (E_RNA) where: Base-Base interactions energy: -201.476 where: short stacking energy: -93.851 Base-Backbone interact. energy: -0.374 local terms energy: -106.612488 where: bonds (distance) C4'-P energy: -19.236 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -22.400 flat angles P-C4'-P energy: -15.181 tors. eta vs tors. theta energy: -25.706 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: 8 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -346.262219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.262219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.262219 (E_RNA) where: Base-Base interactions energy: -233.338 where: short stacking energy: -95.092 Base-Backbone interact. energy: -0.028 local terms energy: -112.896301 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -21.810 flat angles C4'-P-C4' energy: -24.803 flat angles P-C4'-P energy: -14.751 tors. eta vs tors. theta energy: -27.973 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: 10 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -343.662869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.662869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.662869 (E_RNA) where: Base-Base interactions energy: -228.878 where: short stacking energy: -98.930 Base-Backbone interact. energy: 1.405 local terms energy: -116.189669 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -24.224 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -29.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -298.132614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.132614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.132614 (E_RNA) where: Base-Base interactions energy: -192.834 where: short stacking energy: -89.951 Base-Backbone interact. energy: -0.606 local terms energy: -104.692597 where: bonds (distance) C4'-P energy: -17.837 bonds (distance) P-C4' energy: -22.149 flat angles C4'-P-C4' energy: -22.035 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: -28.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -217.871607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.871607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.871607 (E_RNA) where: Base-Base interactions energy: -123.858 where: short stacking energy: -63.969 Base-Backbone interact. energy: -0.126 local terms energy: -93.887839 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -21.984 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -13.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -150.564564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.564564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.564564 (E_RNA) where: Base-Base interactions energy: -72.386 where: short stacking energy: -50.691 Base-Backbone interact. energy: 0.891 local terms energy: -79.069528 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -20.803 flat angles C4'-P-C4' energy: -20.154 flat angles P-C4'-P energy: -11.741 tors. eta vs tors. theta energy: -6.191 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: 2 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -127.884651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.884651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.884651 (E_RNA) where: Base-Base interactions energy: -62.433 where: short stacking energy: -41.528 Base-Backbone interact. energy: 2.244 local terms energy: -67.695561 where: bonds (distance) C4'-P energy: -15.060 bonds (distance) P-C4' energy: -20.001 flat angles C4'-P-C4' energy: -17.358 flat angles P-C4'-P energy: -12.413 tors. eta vs tors. theta energy: -2.863 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: 6 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -111.290156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.290156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.290156 (E_RNA) where: Base-Base interactions energy: -38.142 where: short stacking energy: -33.645 Base-Backbone interact. energy: -0.422 local terms energy: -72.726271 where: bonds (distance) C4'-P energy: -15.557 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -22.126 flat angles P-C4'-P energy: -8.653 tors. eta vs tors. theta energy: -5.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -108.497924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.497924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.497924 (E_RNA) where: Base-Base interactions energy: -40.578 where: short stacking energy: -34.607 Base-Backbone interact. energy: -1.563 local terms energy: -66.356457 where: bonds (distance) C4'-P energy: -15.493 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -14.629 flat angles P-C4'-P energy: -12.397 tors. eta vs tors. theta energy: 2.595 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: 108 Temperature: 0.900000 Total energy: -390.194646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.194646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.194646 (E_RNA) where: Base-Base interactions energy: -258.752 where: short stacking energy: -110.969 Base-Backbone interact. energy: -0.001 local terms energy: -131.441511 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -26.498 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -38.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -315.262350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.262350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.262350 (E_RNA) where: Base-Base interactions energy: -210.326 where: short stacking energy: -90.307 Base-Backbone interact. energy: -0.203 local terms energy: -104.733716 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -19.005 flat angles C4'-P-C4' energy: -24.870 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -24.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -331.732580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.732580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.732580 (E_RNA) where: Base-Base interactions energy: -223.139 where: short stacking energy: -103.477 Base-Backbone interact. energy: -0.652 local terms energy: -107.940978 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -20.246 flat angles C4'-P-C4' energy: -21.752 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -27.814 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: 108 Temperature: 1.050000 Total energy: -342.150472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.150472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.150472 (E_RNA) where: Base-Base interactions energy: -230.191 where: short stacking energy: -96.052 Base-Backbone interact. energy: -0.059 local terms energy: -111.900967 where: bonds (distance) C4'-P energy: -19.861 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -25.151 flat angles P-C4'-P energy: -11.501 tors. eta vs tors. theta energy: -32.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -314.947372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.947372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.947372 (E_RNA) where: Base-Base interactions energy: -210.541 where: short stacking energy: -89.784 Base-Backbone interact. energy: -0.817 local terms energy: -103.589514 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -20.362 flat angles P-C4'-P energy: -14.568 tors. eta vs tors. theta energy: -24.356 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: 6, replica: 1 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -206.422106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.422106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.422106 (E_RNA) where: Base-Base interactions energy: -107.711 where: short stacking energy: -63.452 Base-Backbone interact. energy: -1.238 local terms energy: -97.473165 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -20.429 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -12.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -127.144459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.144459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.144459 (E_RNA) where: Base-Base interactions energy: -52.274 where: short stacking energy: -36.032 Base-Backbone interact. energy: 0.146 local terms energy: -75.015763 where: bonds (distance) C4'-P energy: -11.007 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -18.702 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -4.454 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: 108 Temperature: 1.250000 Total energy: -121.609848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.609848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.609848 (E_RNA) where: Base-Base interactions energy: -48.273 where: short stacking energy: -45.579 Base-Backbone interact. energy: -0.252 local terms energy: -73.085121 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -14.362 flat angles P-C4'-P energy: -14.428 tors. eta vs tors. theta energy: -2.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -138.839515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.839515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.839515 (E_RNA) where: Base-Base interactions energy: -55.266 where: short stacking energy: -46.925 Base-Backbone interact. energy: -0.357 local terms energy: -83.216825 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -16.457 flat angles P-C4'-P energy: -11.256 tors. eta vs tors. theta energy: -10.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -127.170640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.170640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.170640 (E_RNA) where: Base-Base interactions energy: -57.401 where: short stacking energy: -43.318 Base-Backbone interact. energy: 0.168 local terms energy: -69.937569 where: bonds (distance) C4'-P energy: -18.136 bonds (distance) P-C4' energy: -21.973 flat angles C4'-P-C4' energy: -15.586 flat angles P-C4'-P energy: -12.524 tors. eta vs tors. theta energy: -1.719 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: 1, replica: 7 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -396.826000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.826000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.826000 (E_RNA) where: Base-Base interactions energy: -267.097 where: short stacking energy: -115.183 Base-Backbone interact. energy: -0.008 local terms energy: -129.720570 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -35.836 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: 10 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -370.526038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.526038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.526038 (E_RNA) where: Base-Base interactions energy: -255.599 where: short stacking energy: -102.720 Base-Backbone interact. energy: 0.362 local terms energy: -115.289565 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -21.852 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -27.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -308.315110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.315110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.315110 (E_RNA) where: Base-Base interactions energy: -209.906 where: short stacking energy: -87.525 Base-Backbone interact. energy: -0.904 local terms energy: -97.505150 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -19.597 flat angles C4'-P-C4' energy: -18.399 flat angles P-C4'-P energy: -11.800 tors. eta vs tors. theta energy: -26.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -347.217134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.217134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.217134 (E_RNA) where: Base-Base interactions energy: -240.880 where: short stacking energy: -98.642 Base-Backbone interact. energy: -0.635 local terms energy: -105.701809 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -17.811 flat angles C4'-P-C4' energy: -22.522 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -27.618 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: 5 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -305.235146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.235146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.235146 (E_RNA) where: Base-Base interactions energy: -206.681 where: short stacking energy: -84.791 Base-Backbone interact. energy: -0.075 local terms energy: -98.479303 where: bonds (distance) C4'-P energy: -15.329 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -21.593 flat angles P-C4'-P energy: -15.175 tors. eta vs tors. theta energy: -22.348 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: 1 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -205.125630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.125630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.125630 (E_RNA) where: Base-Base interactions energy: -127.178 where: short stacking energy: -77.970 Base-Backbone interact. energy: -0.026 local terms energy: -77.921443 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -14.980 flat angles C4'-P-C4' energy: -15.155 flat angles P-C4'-P energy: -13.249 tors. eta vs tors. theta energy: -15.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -138.747501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.747501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.747501 (E_RNA) where: Base-Base interactions energy: -58.024 where: short stacking energy: -52.742 Base-Backbone interact. energy: -0.100 local terms energy: -80.623050 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -13.211 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -8.208 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: 8, replica: 3 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -122.717338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.717338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.717338 (E_RNA) where: Base-Base interactions energy: -52.070 where: short stacking energy: -36.616 Base-Backbone interact. energy: -1.525 local terms energy: -69.121959 where: bonds (distance) C4'-P energy: -16.368 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -23.694 flat angles P-C4'-P energy: -6.453 tors. eta vs tors. theta energy: 0.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -142.469492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.469492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.469492 (E_RNA) where: Base-Base interactions energy: -62.026 where: short stacking energy: -50.125 Base-Backbone interact. energy: -0.379 local terms energy: -80.064347 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -20.160 flat angles P-C4'-P energy: -11.712 tors. eta vs tors. theta energy: -4.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -116.633842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.633842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.633842 (E_RNA) where: Base-Base interactions energy: -48.426 where: short stacking energy: -38.209 Base-Backbone interact. energy: -0.359 local terms energy: -67.848595 where: bonds (distance) C4'-P energy: -15.915 bonds (distance) P-C4' energy: -21.300 flat angles C4'-P-C4' energy: -18.408 flat angles P-C4'-P energy: -12.608 tors. eta vs tors. theta energy: 0.382 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: 7 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -409.802718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.802718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.802718 (E_RNA) where: Base-Base interactions energy: -276.336 where: short stacking energy: -122.762 Base-Backbone interact. energy: -0.733 local terms energy: -132.733344 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -33.247 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: 10 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -363.567516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.567516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.567516 (E_RNA) where: Base-Base interactions energy: -248.237 where: short stacking energy: -103.305 Base-Backbone interact. energy: -0.171 local terms energy: -115.159734 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -25.643 flat angles P-C4'-P energy: -13.925 tors. eta vs tors. theta energy: -28.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -356.809022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.809022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.809022 (E_RNA) where: Base-Base interactions energy: -234.836 where: short stacking energy: -100.511 Base-Backbone interact. energy: -0.115 local terms energy: -121.857916 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -31.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -308.371088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.371088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.371088 (E_RNA) where: Base-Base interactions energy: -193.502 where: short stacking energy: -85.543 Base-Backbone interact. energy: -0.365 local terms energy: -114.504467 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -22.605 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -25.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -322.761494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.761494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.761494 (E_RNA) where: Base-Base interactions energy: -218.937 where: short stacking energy: -91.574 Base-Backbone interact. energy: -0.421 local terms energy: -103.403501 where: bonds (distance) C4'-P energy: -19.234 bonds (distance) P-C4' energy: -20.199 flat angles C4'-P-C4' energy: -22.017 flat angles P-C4'-P energy: -14.836 tors. eta vs tors. theta energy: -27.116 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: 6, replica: 1 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -215.249087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.249087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.249087 (E_RNA) where: Base-Base interactions energy: -127.408 where: short stacking energy: -59.952 Base-Backbone interact. energy: -0.191 local terms energy: -87.650449 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -22.043 flat angles P-C4'-P energy: -8.264 tors. eta vs tors. theta energy: -15.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -117.025942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.025942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.025942 (E_RNA) where: Base-Base interactions energy: -39.207 where: short stacking energy: -22.878 Base-Backbone interact. energy: -0.773 local terms energy: -77.045326 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -17.016 flat angles P-C4'-P energy: -10.725 tors. eta vs tors. theta energy: -2.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -141.254329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.254329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.254329 (E_RNA) where: Base-Base interactions energy: -60.167 where: short stacking energy: -60.167 Base-Backbone interact. energy: 0.014 local terms energy: -81.102009 where: bonds (distance) C4'-P energy: -17.482 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -19.742 flat angles P-C4'-P energy: -9.015 tors. eta vs tors. theta energy: -9.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -131.273226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.273226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.273226 (E_RNA) where: Base-Base interactions energy: -69.691 where: short stacking energy: -37.196 Base-Backbone interact. energy: 0.081 local terms energy: -61.663494 where: bonds (distance) C4'-P energy: -17.980 bonds (distance) P-C4' energy: -18.978 flat angles C4'-P-C4' energy: -17.763 flat angles P-C4'-P energy: -10.772 tors. eta vs tors. theta energy: 3.829 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: 6 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -110.909765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.909765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.909765 (E_RNA) where: Base-Base interactions energy: -35.177 where: short stacking energy: -32.924 Base-Backbone interact. energy: 0.907 local terms energy: -76.639673 where: bonds (distance) C4'-P energy: -20.557 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -20.361 flat angles P-C4'-P energy: -6.759 tors. eta vs tors. theta energy: -7.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -395.589513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.589513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.589513 (E_RNA) where: Base-Base interactions energy: -276.093 where: short stacking energy: -122.204 Base-Backbone interact. energy: -0.291 local terms energy: -119.205284 where: bonds (distance) C4'-P energy: -16.626 bonds (distance) P-C4' energy: -20.892 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -36.042 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: 2, replica: 10 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -366.708699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.708699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.708699 (E_RNA) where: Base-Base interactions energy: -245.761 where: short stacking energy: -110.949 Base-Backbone interact. energy: -0.350 local terms energy: -120.597889 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -19.894 flat angles C4'-P-C4' energy: -26.881 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -32.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -345.243094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.243094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.243094 (E_RNA) where: Base-Base interactions energy: -231.503 where: short stacking energy: -109.340 Base-Backbone interact. energy: -0.176 local terms energy: -113.563628 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -21.745 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -32.177 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: 4, replica: 5 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -331.935626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.935626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.935626 (E_RNA) where: Base-Base interactions energy: -226.476 where: short stacking energy: -93.634 Base-Backbone interact. energy: -0.224 local terms energy: -105.235880 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -16.859 flat angles P-C4'-P energy: -13.000 tors. eta vs tors. theta energy: -30.928 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: 5, replica: 9 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -277.166970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.166970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.166970 (E_RNA) where: Base-Base interactions energy: -180.634 where: short stacking energy: -94.747 Base-Backbone interact. energy: -0.588 local terms energy: -95.945310 where: bonds (distance) C4'-P energy: -18.208 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -23.858 flat angles P-C4'-P energy: -9.326 tors. eta vs tors. theta energy: -25.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -208.360419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.360419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.360419 (E_RNA) where: Base-Base interactions energy: -120.100 where: short stacking energy: -67.876 Base-Backbone interact. energy: -0.168 local terms energy: -88.091938 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -19.946 flat angles C4'-P-C4' energy: -17.386 flat angles P-C4'-P energy: -13.886 tors. eta vs tors. theta energy: -17.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -129.732253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.732253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.732253 (E_RNA) where: Base-Base interactions energy: -49.565 where: short stacking energy: -46.712 Base-Backbone interact. energy: -0.906 local terms energy: -79.261204 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -16.156 flat angles P-C4'-P energy: -11.229 tors. eta vs tors. theta energy: -8.720 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: 8, replica: 4 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -189.046928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.046928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.046928 (E_RNA) where: Base-Base interactions energy: -107.111 where: short stacking energy: -54.096 Base-Backbone interact. energy: 1.385 local terms energy: -83.320870 where: bonds (distance) C4'-P energy: -19.593 bonds (distance) P-C4' energy: -21.493 flat angles C4'-P-C4' energy: -21.094 flat angles P-C4'-P energy: -12.239 tors. eta vs tors. theta energy: -8.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -116.182033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.182033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.182033 (E_RNA) where: Base-Base interactions energy: -36.142 where: short stacking energy: -33.869 Base-Backbone interact. energy: -0.476 local terms energy: -79.564126 where: bonds (distance) C4'-P energy: -20.113 bonds (distance) P-C4' energy: -19.385 flat angles C4'-P-C4' energy: -21.627 flat angles P-C4'-P energy: -14.189 tors. eta vs tors. theta energy: -4.250 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: 10, replica: 6 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -126.842460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.842460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.842460 (E_RNA) where: Base-Base interactions energy: -51.404 where: short stacking energy: -50.595 Base-Backbone interact. energy: -0.189 local terms energy: -75.248753 where: bonds (distance) C4'-P energy: -18.689 bonds (distance) P-C4' energy: -18.651 flat angles C4'-P-C4' energy: -18.536 flat angles P-C4'-P energy: -11.553 tors. eta vs tors. theta energy: -7.819 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: 1, replica: 7 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -397.304310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.304310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.304310 (E_RNA) where: Base-Base interactions energy: -273.541 where: short stacking energy: -128.556 Base-Backbone interact. energy: -0.029 local terms energy: -123.734508 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -23.525 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -33.508 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: 10 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -361.139880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.139880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.139880 (E_RNA) where: Base-Base interactions energy: -244.492 where: short stacking energy: -110.984 Base-Backbone interact. energy: -3.015 local terms energy: -113.632955 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -24.185 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -30.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -349.606614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.606614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.606614 (E_RNA) where: Base-Base interactions energy: -240.685 where: short stacking energy: -102.945 Base-Backbone interact. energy: -0.006 local terms energy: -108.916261 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -18.075 flat angles C4'-P-C4' energy: -20.952 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -32.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -339.378337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.378337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.378337 (E_RNA) where: Base-Base interactions energy: -225.637 where: short stacking energy: -97.970 Base-Backbone interact. energy: -0.012 local terms energy: -113.729203 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -24.392 flat angles P-C4'-P energy: -14.362 tors. eta vs tors. theta energy: -26.791 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: 5, replica: 9 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -278.663551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.663551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.663551 (E_RNA) where: Base-Base interactions energy: -182.632 where: short stacking energy: -79.163 Base-Backbone interact. energy: -0.105 local terms energy: -95.925712 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -17.672 flat angles C4'-P-C4' energy: -18.254 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -23.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -220.986693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.986693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.986693 (E_RNA) where: Base-Base interactions energy: -127.807 where: short stacking energy: -78.183 Base-Backbone interact. energy: -0.097 local terms energy: -93.083045 where: bonds (distance) C4'-P energy: -17.530 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -23.460 flat angles P-C4'-P energy: -13.933 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: 7, replica: 4 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -209.075348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.075348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.075348 (E_RNA) where: Base-Base interactions energy: -114.209 where: short stacking energy: -52.882 Base-Backbone interact. energy: -0.592 local terms energy: -94.273994 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -22.788 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -9.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -126.875616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.875616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.875616 (E_RNA) where: Base-Base interactions energy: -51.098 where: short stacking energy: -43.491 Base-Backbone interact. energy: -0.387 local terms energy: -75.391341 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -14.490 flat angles C4'-P-C4' energy: -18.029 flat angles P-C4'-P energy: -11.894 tors. eta vs tors. theta energy: -9.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -123.638340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.638340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.638340 (E_RNA) where: Base-Base interactions energy: -67.207 where: short stacking energy: -51.453 Base-Backbone interact. energy: -0.300 local terms energy: -56.131156 where: bonds (distance) C4'-P energy: -6.827 bonds (distance) P-C4' energy: -19.852 flat angles C4'-P-C4' energy: -16.394 flat angles P-C4'-P energy: -13.244 tors. eta vs tors. theta energy: 0.186 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: 2 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -108.905604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.905604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.905604 (E_RNA) where: Base-Base interactions energy: -35.051 where: short stacking energy: -31.084 Base-Backbone interact. energy: -0.173 local terms energy: -73.681059 where: bonds (distance) C4'-P energy: -15.602 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -21.933 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -1.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -387.675051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.675051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.675051 (E_RNA) where: Base-Base interactions energy: -267.439 where: short stacking energy: -120.156 Base-Backbone interact. energy: -0.001 local terms energy: -120.234881 where: bonds (distance) C4'-P energy: -15.537 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -24.221 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -35.266 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: 5 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -349.379188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.379188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.379188 (E_RNA) where: Base-Base interactions energy: -234.612 where: short stacking energy: -96.109 Base-Backbone interact. energy: -0.006 local terms energy: -114.760866 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -19.913 flat angles P-C4'-P energy: -16.934 tors. eta vs tors. theta energy: -32.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -350.242215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.242215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.242215 (E_RNA) where: Base-Base interactions energy: -232.210 where: short stacking energy: -105.043 Base-Backbone interact. energy: -1.560 local terms energy: -116.471758 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -17.798 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -31.338 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: 8 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -352.680065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.680065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.680065 (E_RNA) where: Base-Base interactions energy: -240.679 where: short stacking energy: -96.619 Base-Backbone interact. energy: -0.115 local terms energy: -111.886500 where: bonds (distance) C4'-P energy: -17.606 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: -28.130 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: 9 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -263.949075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.949075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.949075 (E_RNA) where: Base-Base interactions energy: -165.570 where: short stacking energy: -68.856 Base-Backbone interact. energy: -0.243 local terms energy: -98.135805 where: bonds (distance) C4'-P energy: -15.830 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -20.628 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -19.356 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: 6, replica: 4 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -219.625675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.625675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.625675 (E_RNA) where: Base-Base interactions energy: -134.672 where: short stacking energy: -61.912 Base-Backbone interact. energy: 0.776 local terms energy: -85.729482 where: bonds (distance) C4'-P energy: -19.006 bonds (distance) P-C4' energy: -22.815 flat angles C4'-P-C4' energy: -15.722 flat angles P-C4'-P energy: -13.178 tors. eta vs tors. theta energy: -15.008 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: 7, replica: 1 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -202.084922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.084922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.084922 (E_RNA) where: Base-Base interactions energy: -112.200 where: short stacking energy: -63.771 Base-Backbone interact. energy: -1.062 local terms energy: -88.823353 where: bonds (distance) C4'-P energy: -12.235 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -19.734 flat angles P-C4'-P energy: -11.423 tors. eta vs tors. theta energy: -20.736 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: 8, replica: 6 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -112.296725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.296725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.296725 (E_RNA) where: Base-Base interactions energy: -41.649 where: short stacking energy: -40.135 Base-Backbone interact. energy: 0.393 local terms energy: -71.040581 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -19.105 flat angles C4'-P-C4' energy: -15.948 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -0.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -111.373973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.373973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.373973 (E_RNA) where: Base-Base interactions energy: -39.241 where: short stacking energy: -35.754 Base-Backbone interact. energy: -0.135 local terms energy: -71.997769 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -16.940 flat angles C4'-P-C4' energy: -20.173 flat angles P-C4'-P energy: -12.387 tors. eta vs tors. theta energy: -0.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -112.860999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.860999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.860999 (E_RNA) where: Base-Base interactions energy: -42.440 where: short stacking energy: -41.341 Base-Backbone interact. energy: -0.549 local terms energy: -69.871999 where: bonds (distance) C4'-P energy: -15.686 bonds (distance) P-C4' energy: -19.143 flat angles C4'-P-C4' energy: -18.574 flat angles P-C4'-P energy: -12.157 tors. eta vs tors. theta energy: -4.313 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: 1, replica: 7 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -395.082421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.082421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.082421 (E_RNA) where: Base-Base interactions energy: -280.718 where: short stacking energy: -121.781 Base-Backbone interact. energy: -0.023 local terms energy: -114.341220 where: bonds (distance) C4'-P energy: -18.389 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -23.461 flat angles P-C4'-P energy: -15.830 tors. eta vs tors. theta energy: -33.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -357.684646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.684646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.684646 (E_RNA) where: Base-Base interactions energy: -243.382 where: short stacking energy: -101.727 Base-Backbone interact. energy: -0.734 local terms energy: -113.568931 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -21.618 flat angles C4'-P-C4' energy: -21.429 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -30.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -352.138132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.138132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.138132 (E_RNA) where: Base-Base interactions energy: -232.545 where: short stacking energy: -107.557 Base-Backbone interact. energy: -0.009 local terms energy: -119.583883 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -24.464 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -32.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -341.967616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.967616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.967616 (E_RNA) where: Base-Base interactions energy: -237.397 where: short stacking energy: -94.366 Base-Backbone interact. energy: -0.320 local terms energy: -104.250787 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -15.511 flat angles C4'-P-C4' energy: -20.844 flat angles P-C4'-P energy: -15.546 tors. eta vs tors. theta energy: -32.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -254.450670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.450670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.450670 (E_RNA) where: Base-Base interactions energy: -146.630 where: short stacking energy: -86.436 Base-Backbone interact. energy: -0.242 local terms energy: -107.578024 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -20.761 flat angles P-C4'-P energy: -15.961 tors. eta vs tors. theta energy: -26.453 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: 4 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -219.165558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.165558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.165558 (E_RNA) where: Base-Base interactions energy: -118.647 where: short stacking energy: -64.559 Base-Backbone interact. energy: -0.128 local terms energy: -100.390250 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -20.587 flat angles P-C4'-P energy: -10.522 tors. eta vs tors. theta energy: -20.569 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: 1 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -185.466259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.466259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.466259 (E_RNA) where: Base-Base interactions energy: -96.447 where: short stacking energy: -57.885 Base-Backbone interact. energy: -0.081 local terms energy: -88.938485 where: bonds (distance) C4'-P energy: -21.637 bonds (distance) P-C4' energy: -18.536 flat angles C4'-P-C4' energy: -20.847 flat angles P-C4'-P energy: -13.875 tors. eta vs tors. theta energy: -14.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -127.638519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.638519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.638519 (E_RNA) where: Base-Base interactions energy: -46.674 where: short stacking energy: -38.764 Base-Backbone interact. energy: 0.451 local terms energy: -81.415391 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -22.603 flat angles P-C4'-P energy: -10.926 tors. eta vs tors. theta energy: -2.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -103.900871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.900871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.900871 (E_RNA) where: Base-Base interactions energy: -37.440 where: short stacking energy: -30.196 Base-Backbone interact. energy: -0.306 local terms energy: -66.153990 where: bonds (distance) C4'-P energy: -20.880 bonds (distance) P-C4' energy: -18.825 flat angles C4'-P-C4' energy: -15.679 flat angles P-C4'-P energy: -10.373 tors. eta vs tors. theta energy: -0.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -109.145811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.145811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.145811 (E_RNA) where: Base-Base interactions energy: -42.844 where: short stacking energy: -36.532 Base-Backbone interact. energy: -2.083 local terms energy: -64.219270 where: bonds (distance) C4'-P energy: -17.495 bonds (distance) P-C4' energy: -18.697 flat angles C4'-P-C4' energy: -15.852 flat angles P-C4'-P energy: -10.771 tors. eta vs tors. theta energy: -1.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -403.439313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.439313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.439313 (E_RNA) where: Base-Base interactions energy: -280.768 where: short stacking energy: -122.051 Base-Backbone interact. energy: -0.002 local terms energy: -122.669314 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -34.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -357.954201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.954201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.954201 (E_RNA) where: Base-Base interactions energy: -241.660 where: short stacking energy: -107.770 Base-Backbone interact. energy: -0.166 local terms energy: -116.128560 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -24.089 flat angles P-C4'-P energy: -14.600 tors. eta vs tors. theta energy: -29.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -364.540395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.540395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.540395 (E_RNA) where: Base-Base interactions energy: -245.192 where: short stacking energy: -100.029 Base-Backbone interact. energy: -0.143 local terms energy: -119.205124 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -25.945 flat angles P-C4'-P energy: -11.551 tors. eta vs tors. theta energy: -34.059 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: 8 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -334.875267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.875267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.875267 (E_RNA) where: Base-Base interactions energy: -228.252 where: short stacking energy: -90.680 Base-Backbone interact. energy: -0.446 local terms energy: -106.177359 where: bonds (distance) C4'-P energy: -15.697 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -26.651 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -23.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -235.440901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.440901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.440901 (E_RNA) where: Base-Base interactions energy: -155.736 where: short stacking energy: -63.908 Base-Backbone interact. energy: -0.214 local terms energy: -79.491016 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -19.137 flat angles C4'-P-C4' energy: -17.838 flat angles P-C4'-P energy: -7.173 tors. eta vs tors. theta energy: -14.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -201.642985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.642985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.642985 (E_RNA) where: Base-Base interactions energy: -115.212 where: short stacking energy: -75.263 Base-Backbone interact. energy: -0.325 local terms energy: -86.105933 where: bonds (distance) C4'-P energy: -15.792 bonds (distance) P-C4' energy: -18.198 flat angles C4'-P-C4' energy: -20.232 flat angles P-C4'-P energy: -14.488 tors. eta vs tors. theta energy: -17.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -192.983410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.983410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.983410 (E_RNA) where: Base-Base interactions energy: -114.376 where: short stacking energy: -61.616 Base-Backbone interact. energy: -0.363 local terms energy: -78.244290 where: bonds (distance) C4'-P energy: -17.798 bonds (distance) P-C4' energy: -18.172 flat angles C4'-P-C4' energy: -13.588 flat angles P-C4'-P energy: -16.365 tors. eta vs tors. theta energy: -12.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -120.709400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.709400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.709400 (E_RNA) where: Base-Base interactions energy: -54.842 where: short stacking energy: -51.659 Base-Backbone interact. energy: -0.515 local terms energy: -65.352389 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -14.520 flat angles C4'-P-C4' energy: -7.873 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -5.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -115.433607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.433607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.433607 (E_RNA) where: Base-Base interactions energy: -57.641 where: short stacking energy: -44.375 Base-Backbone interact. energy: 0.557 local terms energy: -58.349956 where: bonds (distance) C4'-P energy: -19.545 bonds (distance) P-C4' energy: -11.221 flat angles C4'-P-C4' energy: -16.745 flat angles P-C4'-P energy: -9.453 tors. eta vs tors. theta energy: -1.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -109.978713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.978713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.978713 (E_RNA) where: Base-Base interactions energy: -44.826 where: short stacking energy: -22.337 Base-Backbone interact. energy: 0.204 local terms energy: -65.357539 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -16.785 flat angles P-C4'-P energy: -10.056 tors. eta vs tors. theta energy: 7.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -397.544232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.544232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.544232 (E_RNA) where: Base-Base interactions energy: -271.258 where: short stacking energy: -120.742 Base-Backbone interact. energy: -0.002 local terms energy: -126.284245 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -15.937 tors. eta vs tors. theta energy: -35.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -358.138813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.138813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.138813 (E_RNA) where: Base-Base interactions energy: -241.548 where: short stacking energy: -111.781 Base-Backbone interact. energy: -1.308 local terms energy: -115.283482 where: bonds (distance) C4'-P energy: -18.774 bonds (distance) P-C4' energy: -20.866 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -32.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -344.929592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.929592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.929592 (E_RNA) where: Base-Base interactions energy: -227.611 where: short stacking energy: -103.979 Base-Backbone interact. energy: -0.252 local terms energy: -117.066478 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -28.257 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: 4, replica: 5 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -345.792451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.792451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.792451 (E_RNA) where: Base-Base interactions energy: -224.603 where: short stacking energy: -95.236 Base-Backbone interact. energy: -0.011 local terms energy: -121.178535 where: bonds (distance) C4'-P energy: -23.107 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -21.819 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -29.877 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: 9 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -254.410942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.410942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.410942 (E_RNA) where: Base-Base interactions energy: -148.571 where: short stacking energy: -75.372 Base-Backbone interact. energy: -0.205 local terms energy: -105.634159 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -21.924 flat angles P-C4'-P energy: -14.248 tors. eta vs tors. theta energy: -21.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -200.547259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.547259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.547259 (E_RNA) where: Base-Base interactions energy: -118.326 where: short stacking energy: -51.165 Base-Backbone interact. energy: 1.932 local terms energy: -84.152635 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -21.748 flat angles P-C4'-P energy: -14.950 tors. eta vs tors. theta energy: -4.613 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: 4 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -200.880886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.880886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.880886 (E_RNA) where: Base-Base interactions energy: -114.053 where: short stacking energy: -59.423 Base-Backbone interact. energy: -0.865 local terms energy: -85.962916 where: bonds (distance) C4'-P energy: -14.008 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -21.817 flat angles P-C4'-P energy: -15.392 tors. eta vs tors. theta energy: -12.487 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: 8, replica: 2 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -116.450850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.450850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.450850 (E_RNA) where: Base-Base interactions energy: -45.407 where: short stacking energy: -30.829 Base-Backbone interact. energy: -0.450 local terms energy: -70.594546 where: bonds (distance) C4'-P energy: -23.451 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -16.994 flat angles P-C4'-P energy: -11.892 tors. eta vs tors. theta energy: 4.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -133.465282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.465282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.465282 (E_RNA) where: Base-Base interactions energy: -70.243 where: short stacking energy: -31.721 Base-Backbone interact. energy: -0.626 local terms energy: -62.595882 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -17.064 flat angles C4'-P-C4' energy: -16.848 flat angles P-C4'-P energy: -10.482 tors. eta vs tors. theta energy: 2.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -100.761369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.761369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.761369 (E_RNA) where: Base-Base interactions energy: -35.812 where: short stacking energy: -35.671 Base-Backbone interact. energy: -0.333 local terms energy: -64.616958 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -20.434 flat angles C4'-P-C4' energy: -13.829 flat angles P-C4'-P energy: -11.602 tors. eta vs tors. theta energy: 0.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -393.126792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.126792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.126792 (E_RNA) where: Base-Base interactions energy: -266.377 where: short stacking energy: -124.611 Base-Backbone interact. energy: 0.860 local terms energy: -127.609010 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -35.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -351.869301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.869301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.869301 (E_RNA) where: Base-Base interactions energy: -239.495 where: short stacking energy: -104.072 Base-Backbone interact. energy: -0.359 local terms energy: -112.014643 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -19.208 flat angles C4'-P-C4' energy: -25.667 flat angles P-C4'-P energy: -15.703 tors. eta vs tors. theta energy: -29.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -356.265372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.265372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.265372 (E_RNA) where: Base-Base interactions energy: -239.972 where: short stacking energy: -102.616 Base-Backbone interact. energy: 1.522 local terms energy: -117.814989 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -14.326 tors. eta vs tors. theta energy: -26.276 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: 4, replica: 5 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -349.886862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.886862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.886862 (E_RNA) where: Base-Base interactions energy: -229.079 where: short stacking energy: -95.214 Base-Backbone interact. energy: -1.644 local terms energy: -119.163832 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -22.239 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: -34.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -250.097281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.097281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.097281 (E_RNA) where: Base-Base interactions energy: -155.933 where: short stacking energy: -70.539 Base-Backbone interact. energy: 2.158 local terms energy: -96.322720 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -20.878 flat angles C4'-P-C4' energy: -18.446 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -18.062 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: 6, replica: 1 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -239.153571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.153571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.153571 (E_RNA) where: Base-Base interactions energy: -140.293 where: short stacking energy: -73.933 Base-Backbone interact. energy: -1.913 local terms energy: -96.948033 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -19.288 flat angles C4'-P-C4' energy: -19.063 flat angles P-C4'-P energy: -13.770 tors. eta vs tors. theta energy: -21.756 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: 4 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -189.163844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.163844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.163844 (E_RNA) where: Base-Base interactions energy: -109.853 where: short stacking energy: -59.593 Base-Backbone interact. energy: -0.875 local terms energy: -78.436080 where: bonds (distance) C4'-P energy: -12.006 bonds (distance) P-C4' energy: -14.954 flat angles C4'-P-C4' energy: -21.095 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -12.565 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: 3 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -127.715086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.715086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.715086 (E_RNA) where: Base-Base interactions energy: -47.784 where: short stacking energy: -30.901 Base-Backbone interact. energy: -1.390 local terms energy: -78.540262 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -20.836 flat angles C4'-P-C4' energy: -24.546 flat angles P-C4'-P energy: -12.124 tors. eta vs tors. theta energy: 1.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -121.941554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.941554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.941554 (E_RNA) where: Base-Base interactions energy: -56.918 where: short stacking energy: -32.763 Base-Backbone interact. energy: 4.596 local terms energy: -69.619395 where: bonds (distance) C4'-P energy: -13.808 bonds (distance) P-C4' energy: -19.679 flat angles C4'-P-C4' energy: -21.936 flat angles P-C4'-P energy: -8.061 tors. eta vs tors. theta energy: -6.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -104.215596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.215596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.215596 (E_RNA) where: Base-Base interactions energy: -32.142 where: short stacking energy: -32.142 Base-Backbone interact. energy: 0.090 local terms energy: -72.163781 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -16.504 flat angles C4'-P-C4' energy: -17.422 flat angles P-C4'-P energy: -10.961 tors. eta vs tors. theta energy: -3.734 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: 1, replica: 7 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -392.833104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.833104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.833104 (E_RNA) where: Base-Base interactions energy: -267.191 where: short stacking energy: -118.150 Base-Backbone interact. energy: -0.112 local terms energy: -125.529478 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -36.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -368.268353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.268353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.268353 (E_RNA) where: Base-Base interactions energy: -258.085 where: short stacking energy: -113.542 Base-Backbone interact. energy: 1.312 local terms energy: -111.494764 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -17.802 flat angles C4'-P-C4' energy: -24.457 flat angles P-C4'-P energy: -13.417 tors. eta vs tors. theta energy: -31.523 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: 3, replica: 5 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -331.389966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.389966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.389966 (E_RNA) where: Base-Base interactions energy: -215.890 where: short stacking energy: -100.253 Base-Backbone interact. energy: -0.241 local terms energy: -115.258112 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -22.722 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -28.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -337.354053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.354053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.354053 (E_RNA) where: Base-Base interactions energy: -234.608 where: short stacking energy: -97.462 Base-Backbone interact. energy: -0.147 local terms energy: -102.598667 where: bonds (distance) C4'-P energy: -18.261 bonds (distance) P-C4' energy: -17.135 flat angles C4'-P-C4' energy: -22.771 flat angles P-C4'-P energy: -15.757 tors. eta vs tors. theta energy: -28.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -285.273168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.273168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.273168 (E_RNA) where: Base-Base interactions energy: -184.645 where: short stacking energy: -89.548 Base-Backbone interact. energy: -0.428 local terms energy: -100.199914 where: bonds (distance) C4'-P energy: -15.232 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -22.374 flat angles P-C4'-P energy: -14.590 tors. eta vs tors. theta energy: -26.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -245.456559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.456559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.456559 (E_RNA) where: Base-Base interactions energy: -146.462 where: short stacking energy: -75.523 Base-Backbone interact. energy: -0.340 local terms energy: -98.654494 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -20.861 flat angles C4'-P-C4' energy: -23.570 flat angles P-C4'-P energy: -13.091 tors. eta vs tors. theta energy: -19.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -195.456518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.456518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.456518 (E_RNA) where: Base-Base interactions energy: -117.856 where: short stacking energy: -54.732 Base-Backbone interact. energy: -0.236 local terms energy: -77.363802 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -18.542 flat angles P-C4'-P energy: -12.657 tors. eta vs tors. theta energy: -6.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -138.348677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.348677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.348677 (E_RNA) where: Base-Base interactions energy: -65.574 where: short stacking energy: -35.852 Base-Backbone interact. energy: -1.221 local terms energy: -71.553148 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -19.013 flat angles P-C4'-P energy: -11.300 tors. eta vs tors. theta energy: -1.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -118.236096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.236096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.236096 (E_RNA) where: Base-Base interactions energy: -42.687 where: short stacking energy: -42.687 Base-Backbone interact. energy: 0.880 local terms energy: -76.428837 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -20.507 flat angles C4'-P-C4' energy: -19.246 flat angles P-C4'-P energy: -12.466 tors. eta vs tors. theta energy: -3.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -110.597383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.597383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.597383 (E_RNA) where: Base-Base interactions energy: -56.197 where: short stacking energy: -41.441 Base-Backbone interact. energy: -0.985 local terms energy: -53.415524 where: bonds (distance) C4'-P energy: -15.097 bonds (distance) P-C4' energy: -20.195 flat angles C4'-P-C4' energy: -13.031 flat angles P-C4'-P energy: -4.332 tors. eta vs tors. theta energy: -0.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -402.815453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.815453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.815453 (E_RNA) where: Base-Base interactions energy: -265.833 where: short stacking energy: -126.565 Base-Backbone interact. energy: -0.025 local terms energy: -136.958411 where: bonds (distance) C4'-P energy: -25.392 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -27.871 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -39.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -362.602499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.602499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.602499 (E_RNA) where: Base-Base interactions energy: -239.297 where: short stacking energy: -108.558 Base-Backbone interact. energy: -0.022 local terms energy: -123.283581 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -32.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -347.704552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.704552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.704552 (E_RNA) where: Base-Base interactions energy: -229.166 where: short stacking energy: -96.852 Base-Backbone interact. energy: -0.005 local terms energy: -118.533879 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -25.059 flat angles P-C4'-P energy: -12.268 tors. eta vs tors. theta energy: -31.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -340.323542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.323542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.323542 (E_RNA) where: Base-Base interactions energy: -230.232 where: short stacking energy: -96.690 Base-Backbone interact. energy: -0.032 local terms energy: -110.060111 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -21.663 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -31.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -248.594490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.594490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.594490 (E_RNA) where: Base-Base interactions energy: -150.332 where: short stacking energy: -65.579 Base-Backbone interact. energy: -2.266 local terms energy: -95.997096 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -23.699 flat angles P-C4'-P energy: -14.166 tors. eta vs tors. theta energy: -14.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -247.463951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.463951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.463951 (E_RNA) where: Base-Base interactions energy: -152.670 where: short stacking energy: -74.741 Base-Backbone interact. energy: -0.822 local terms energy: -93.972031 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -15.548 flat angles C4'-P-C4' energy: -24.155 flat angles P-C4'-P energy: -11.663 tors. eta vs tors. theta energy: -18.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -231.837392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.837392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.837392 (E_RNA) where: Base-Base interactions energy: -135.916 where: short stacking energy: -68.685 Base-Backbone interact. energy: -0.058 local terms energy: -95.862903 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -16.124 flat angles C4'-P-C4' energy: -23.209 flat angles P-C4'-P energy: -12.264 tors. eta vs tors. theta energy: -19.120 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: 8, replica: 6 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -122.867862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.867862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.867862 (E_RNA) where: Base-Base interactions energy: -42.630 where: short stacking energy: -39.556 Base-Backbone interact. energy: 1.382 local terms energy: -81.620651 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -23.320 flat angles P-C4'-P energy: -11.142 tors. eta vs tors. theta energy: -3.536 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: 3 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -111.674528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.674528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.674528 (E_RNA) where: Base-Base interactions energy: -41.783 where: short stacking energy: -26.742 Base-Backbone interact. energy: -0.609 local terms energy: -69.282796 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -13.604 flat angles P-C4'-P energy: -12.371 tors. eta vs tors. theta energy: -0.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -124.976462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.976462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.976462 (E_RNA) where: Base-Base interactions energy: -44.934 where: short stacking energy: -38.275 Base-Backbone interact. energy: 1.003 local terms energy: -81.045694 where: bonds (distance) C4'-P energy: -26.001 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -20.769 flat angles P-C4'-P energy: -7.667 tors. eta vs tors. theta energy: -6.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -392.240962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.240962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.240962 (E_RNA) where: Base-Base interactions energy: -263.636 where: short stacking energy: -112.299 Base-Backbone interact. energy: -0.300 local terms energy: -128.305643 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -22.567 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -36.164 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: 10 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -361.486285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.486285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.486285 (E_RNA) where: Base-Base interactions energy: -248.452 where: short stacking energy: -111.068 Base-Backbone interact. energy: -0.801 local terms energy: -112.233012 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -22.389 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -30.924 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: 8 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -351.569115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.569115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.569115 (E_RNA) where: Base-Base interactions energy: -245.325 where: short stacking energy: -100.410 Base-Backbone interact. energy: -1.987 local terms energy: -104.256621 where: bonds (distance) C4'-P energy: -17.211 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -25.321 flat angles P-C4'-P energy: -10.863 tors. eta vs tors. theta energy: -29.391 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: 4, replica: 5 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -339.161681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.161681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.161681 (E_RNA) where: Base-Base interactions energy: -233.965 where: short stacking energy: -102.856 Base-Backbone interact. energy: -0.076 local terms energy: -105.120400 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -19.180 flat angles C4'-P-C4' energy: -20.434 flat angles P-C4'-P energy: -12.004 tors. eta vs tors. theta energy: -30.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -277.960139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.960139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.960139 (E_RNA) where: Base-Base interactions energy: -179.751 where: short stacking energy: -81.424 Base-Backbone interact. energy: -0.380 local terms energy: -97.828725 where: bonds (distance) C4'-P energy: -16.347 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -19.428 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: -20.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -255.252217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.252217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.252217 (E_RNA) where: Base-Base interactions energy: -173.353 where: short stacking energy: -69.190 Base-Backbone interact. energy: 2.189 local terms energy: -84.089184 where: bonds (distance) C4'-P energy: -15.938 bonds (distance) P-C4' energy: -22.181 flat angles C4'-P-C4' energy: -20.265 flat angles P-C4'-P energy: -13.799 tors. eta vs tors. theta energy: -11.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -194.139843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.139843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.139843 (E_RNA) where: Base-Base interactions energy: -114.358 where: short stacking energy: -50.397 Base-Backbone interact. energy: -0.242 local terms energy: -79.539080 where: bonds (distance) C4'-P energy: -15.458 bonds (distance) P-C4' energy: -19.896 flat angles C4'-P-C4' energy: -20.557 flat angles P-C4'-P energy: -13.502 tors. eta vs tors. theta energy: -10.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -134.563908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.563908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.563908 (E_RNA) where: Base-Base interactions energy: -52.968 where: short stacking energy: -35.829 Base-Backbone interact. energy: -1.484 local terms energy: -80.111751 where: bonds (distance) C4'-P energy: -18.926 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -20.311 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: 1.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -121.732150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.732150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.732150 (E_RNA) where: Base-Base interactions energy: -45.886 where: short stacking energy: -33.853 Base-Backbone interact. energy: -0.274 local terms energy: -75.572103 where: bonds (distance) C4'-P energy: -15.948 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -20.003 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -0.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -131.084953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.084953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.084953 (E_RNA) where: Base-Base interactions energy: -53.649 where: short stacking energy: -43.352 Base-Backbone interact. energy: 0.070 local terms energy: -77.505608 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -21.213 flat angles P-C4'-P energy: -6.072 tors. eta vs tors. theta energy: -4.849 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: 1, replica: 7 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -394.838922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.838922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.838922 (E_RNA) where: Base-Base interactions energy: -272.275 where: short stacking energy: -123.885 Base-Backbone interact. energy: -0.001 local terms energy: -122.563369 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -19.612 flat angles C4'-P-C4' energy: -26.487 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -37.125 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: 2, replica: 8 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -349.344849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.344849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.344849 (E_RNA) where: Base-Base interactions energy: -237.502 where: short stacking energy: -108.134 Base-Backbone interact. energy: -1.289 local terms energy: -110.553754 where: bonds (distance) C4'-P energy: -17.606 bonds (distance) P-C4' energy: -18.246 flat angles C4'-P-C4' energy: -25.420 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -31.215 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: 3, replica: 10 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -348.310256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.310256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.310256 (E_RNA) where: Base-Base interactions energy: -237.055 where: short stacking energy: -105.816 Base-Backbone interact. energy: 0.502 local terms energy: -111.757529 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -20.076 flat angles C4'-P-C4' energy: -22.472 flat angles P-C4'-P energy: -19.416 tors. eta vs tors. theta energy: -27.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -337.902651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.902651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.902651 (E_RNA) where: Base-Base interactions energy: -233.941 where: short stacking energy: -94.075 Base-Backbone interact. energy: -0.465 local terms energy: -103.497069 where: bonds (distance) C4'-P energy: -16.675 bonds (distance) P-C4' energy: -19.798 flat angles C4'-P-C4' energy: -18.519 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -31.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -277.726098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.726098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.726098 (E_RNA) where: Base-Base interactions energy: -186.189 where: short stacking energy: -92.630 Base-Backbone interact. energy: -0.809 local terms energy: -90.728103 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -16.487 flat angles C4'-P-C4' energy: -22.438 flat angles P-C4'-P energy: -10.018 tors. eta vs tors. theta energy: -25.390 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: 6, replica: 1 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -254.545614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.545614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.545614 (E_RNA) where: Base-Base interactions energy: -150.630 where: short stacking energy: -75.876 Base-Backbone interact. energy: -0.634 local terms energy: -103.282063 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -16.781 flat angles C4'-P-C4' energy: -22.856 flat angles P-C4'-P energy: -14.295 tors. eta vs tors. theta energy: -24.189 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: 4 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -258.894800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.894800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.894800 (E_RNA) where: Base-Base interactions energy: -149.122 where: short stacking energy: -80.079 Base-Backbone interact. energy: -0.011 local terms energy: -109.761518 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -25.394 flat angles P-C4'-P energy: -14.732 tors. eta vs tors. theta energy: -25.818 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: 6 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -122.613635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.613635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.613635 (E_RNA) where: Base-Base interactions energy: -45.201 where: short stacking energy: -44.443 Base-Backbone interact. energy: -0.226 local terms energy: -77.186361 where: bonds (distance) C4'-P energy: -16.254 bonds (distance) P-C4' energy: -22.237 flat angles C4'-P-C4' energy: -19.750 flat angles P-C4'-P energy: -13.945 tors. eta vs tors. theta energy: -5.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -126.054494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.054494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.054494 (E_RNA) where: Base-Base interactions energy: -55.777 where: short stacking energy: -39.569 Base-Backbone interact. energy: 0.128 local terms energy: -70.405248 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -19.594 flat angles C4'-P-C4' energy: -21.857 flat angles P-C4'-P energy: -6.348 tors. eta vs tors. theta energy: -4.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -121.735013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.735013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.735013 (E_RNA) where: Base-Base interactions energy: -40.620 where: short stacking energy: -35.974 Base-Backbone interact. energy: -0.110 local terms energy: -81.005167 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -22.275 flat angles P-C4'-P energy: -9.472 tors. eta vs tors. theta energy: -3.019 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: 7 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -401.091936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.091936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.091936 (E_RNA) where: Base-Base interactions energy: -272.585 where: short stacking energy: -125.921 Base-Backbone interact. energy: -0.016 local terms energy: -128.490485 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -24.174 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -37.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -363.168735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.168735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.168735 (E_RNA) where: Base-Base interactions energy: -245.564 where: short stacking energy: -102.266 Base-Backbone interact. energy: -0.039 local terms energy: -117.565523 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -26.158 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -28.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -359.336825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.336825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.336825 (E_RNA) where: Base-Base interactions energy: -239.315 where: short stacking energy: -99.728 Base-Backbone interact. energy: -1.822 local terms energy: -118.199289 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -18.882 flat angles C4'-P-C4' energy: -24.373 flat angles P-C4'-P energy: -18.083 tors. eta vs tors. theta energy: -32.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -344.641626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.641626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.641626 (E_RNA) where: Base-Base interactions energy: -225.266 where: short stacking energy: -102.414 Base-Backbone interact. energy: 0.882 local terms energy: -120.258132 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -24.097 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -29.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -275.255722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.255722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.255722 (E_RNA) where: Base-Base interactions energy: -170.904 where: short stacking energy: -84.036 Base-Backbone interact. energy: -0.508 local terms energy: -103.844096 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -18.676 flat angles C4'-P-C4' energy: -23.258 flat angles P-C4'-P energy: -11.795 tors. eta vs tors. theta energy: -24.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -254.202448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.202448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.202448 (E_RNA) where: Base-Base interactions energy: -152.160 where: short stacking energy: -68.850 Base-Backbone interact. energy: -0.337 local terms energy: -101.704905 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -11.459 tors. eta vs tors. theta energy: -18.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -272.275777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.275777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.275777 (E_RNA) where: Base-Base interactions energy: -178.084 where: short stacking energy: -76.462 Base-Backbone interact. energy: -0.214 local terms energy: -93.978435 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -15.900 flat angles C4'-P-C4' energy: -13.450 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: -24.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -121.732949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.732949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.732949 (E_RNA) where: Base-Base interactions energy: -35.195 where: short stacking energy: -35.195 Base-Backbone interact. energy: 0.143 local terms energy: -86.681027 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -24.029 flat angles P-C4'-P energy: -14.062 tors. eta vs tors. theta energy: -8.145 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: 9, replica: 3 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -130.417194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.417194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.417194 (E_RNA) where: Base-Base interactions energy: -57.674 where: short stacking energy: -48.582 Base-Backbone interact. energy: 2.736 local terms energy: -75.479069 where: bonds (distance) C4'-P energy: -18.534 bonds (distance) P-C4' energy: -20.077 flat angles C4'-P-C4' energy: -14.176 flat angles P-C4'-P energy: -12.745 tors. eta vs tors. theta energy: -9.947 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: 2 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -118.666021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.666021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.666021 (E_RNA) where: Base-Base interactions energy: -34.859 where: short stacking energy: -35.059 Base-Backbone interact. energy: 0.853 local terms energy: -84.660098 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -21.531 flat angles C4'-P-C4' energy: -21.981 flat angles P-C4'-P energy: -16.274 tors. eta vs tors. theta energy: -4.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -389.825345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.825345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.825345 (E_RNA) where: Base-Base interactions energy: -264.197 where: short stacking energy: -122.072 Base-Backbone interact. energy: -0.032 local terms energy: -125.595813 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -38.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -357.522733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.522733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.522733 (E_RNA) where: Base-Base interactions energy: -241.200 where: short stacking energy: -104.785 Base-Backbone interact. energy: -0.050 local terms energy: -116.272914 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -26.839 flat angles P-C4'-P energy: -14.923 tors. eta vs tors. theta energy: -30.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -352.292810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.292810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.292810 (E_RNA) where: Base-Base interactions energy: -233.983 where: short stacking energy: -99.180 Base-Backbone interact. energy: -0.231 local terms energy: -118.078028 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -23.425 flat angles C4'-P-C4' energy: -24.428 flat angles P-C4'-P energy: -11.346 tors. eta vs tors. theta energy: -34.310 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: 10 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -356.356476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.356476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.356476 (E_RNA) where: Base-Base interactions energy: -242.561 where: short stacking energy: -99.643 Base-Backbone interact. energy: -0.098 local terms energy: -113.697244 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -21.621 flat angles C4'-P-C4' energy: -22.968 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -30.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -266.875690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.875690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.875690 (E_RNA) where: Base-Base interactions energy: -171.456 where: short stacking energy: -83.752 Base-Backbone interact. energy: -0.282 local terms energy: -95.137385 where: bonds (distance) C4'-P energy: -19.543 bonds (distance) P-C4' energy: -15.648 flat angles C4'-P-C4' energy: -21.063 flat angles P-C4'-P energy: -14.674 tors. eta vs tors. theta energy: -24.209 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: 4 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -273.762086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.762086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.762086 (E_RNA) where: Base-Base interactions energy: -172.179 where: short stacking energy: -86.692 Base-Backbone interact. energy: -0.400 local terms energy: -101.183325 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -19.925 flat angles C4'-P-C4' energy: -24.795 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -20.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -234.100890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.100890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.100890 (E_RNA) where: Base-Base interactions energy: -159.919 where: short stacking energy: -73.072 Base-Backbone interact. energy: -1.633 local terms energy: -72.549135 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -13.197 flat angles C4'-P-C4' energy: -22.199 flat angles P-C4'-P energy: -10.714 tors. eta vs tors. theta energy: -6.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -130.694644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.694644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.694644 (E_RNA) where: Base-Base interactions energy: -60.073 where: short stacking energy: -40.704 Base-Backbone interact. energy: -0.604 local terms energy: -70.017923 where: bonds (distance) C4'-P energy: -9.672 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -19.462 flat angles P-C4'-P energy: -11.241 tors. eta vs tors. theta energy: -6.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -117.738689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.738689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.738689 (E_RNA) where: Base-Base interactions energy: -39.792 where: short stacking energy: -38.939 Base-Backbone interact. energy: -0.129 local terms energy: -77.816833 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -20.461 flat angles P-C4'-P energy: -8.091 tors. eta vs tors. theta energy: -4.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -129.252812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.252812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.252812 (E_RNA) where: Base-Base interactions energy: -65.010 where: short stacking energy: -36.802 Base-Backbone interact. energy: 0.320 local terms energy: -64.562593 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -11.859 flat angles C4'-P-C4' energy: -13.350 flat angles P-C4'-P energy: -13.437 tors. eta vs tors. theta energy: -4.896 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: 124 Temperature: 0.900000 Total energy: -382.055867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.055867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.055867 (E_RNA) where: Base-Base interactions energy: -256.869 where: short stacking energy: -113.354 Base-Backbone interact. energy: -0.449 local terms energy: -124.738230 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -35.363 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: 2, replica: 8 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -357.970189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.970189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.970189 (E_RNA) where: Base-Base interactions energy: -246.863 where: short stacking energy: -91.114 Base-Backbone interact. energy: -0.593 local terms energy: -110.514011 where: bonds (distance) C4'-P energy: -18.796 bonds (distance) P-C4' energy: -18.519 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -28.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -366.220486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.220486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.220486 (E_RNA) where: Base-Base interactions energy: -248.606 where: short stacking energy: -114.387 Base-Backbone interact. energy: -0.128 local terms energy: -117.487060 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -23.722 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -32.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -351.150795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.150795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.150795 (E_RNA) where: Base-Base interactions energy: -242.338 where: short stacking energy: -101.998 Base-Backbone interact. energy: -0.213 local terms energy: -108.600016 where: bonds (distance) C4'-P energy: -17.352 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -22.147 flat angles P-C4'-P energy: -12.578 tors. eta vs tors. theta energy: -34.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -255.020605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.020605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.020605 (E_RNA) where: Base-Base interactions energy: -168.612 where: short stacking energy: -78.971 Base-Backbone interact. energy: -0.134 local terms energy: -86.273922 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -14.508 flat angles P-C4'-P energy: -11.156 tors. eta vs tors. theta energy: -17.658 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: 4 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -271.473997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.473997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.473997 (E_RNA) where: Base-Base interactions energy: -172.872 where: short stacking energy: -86.988 Base-Backbone interact. energy: -0.389 local terms energy: -98.213239 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -15.330 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -14.492 tors. eta vs tors. theta energy: -20.911 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: 7, replica: 1 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -193.725630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.725630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.725630 (E_RNA) where: Base-Base interactions energy: -109.297 where: short stacking energy: -67.194 Base-Backbone interact. energy: -0.379 local terms energy: -84.049914 where: bonds (distance) C4'-P energy: -18.854 bonds (distance) P-C4' energy: -19.286 flat angles C4'-P-C4' energy: -22.040 flat angles P-C4'-P energy: -12.034 tors. eta vs tors. theta energy: -11.835 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: 124 Temperature: 1.250000 Total energy: -131.604533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.604533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.604533 (E_RNA) where: Base-Base interactions energy: -62.718 where: short stacking energy: -45.542 Base-Backbone interact. energy: -0.872 local terms energy: -68.013600 where: bonds (distance) C4'-P energy: -11.319 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -19.738 flat angles P-C4'-P energy: -7.631 tors. eta vs tors. theta energy: -5.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -103.577477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.577477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.577477 (E_RNA) where: Base-Base interactions energy: -35.051 where: short stacking energy: -35.051 Base-Backbone interact. energy: 0.187 local terms energy: -68.713220 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -12.363 flat angles P-C4'-P energy: -10.648 tors. eta vs tors. theta energy: -0.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -117.970583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.970583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.970583 (E_RNA) where: Base-Base interactions energy: -44.871 where: short stacking energy: -35.622 Base-Backbone interact. energy: -0.275 local terms energy: -72.823849 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -19.949 flat angles C4'-P-C4' energy: -21.579 flat angles P-C4'-P energy: -9.739 tors. eta vs tors. theta energy: 1.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -397.438093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.438093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.438093 (E_RNA) where: Base-Base interactions energy: -268.439 where: short stacking energy: -125.477 Base-Backbone interact. energy: -0.132 local terms energy: -128.867495 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -23.544 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -38.243 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: 8 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -365.442692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.442692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.442692 (E_RNA) where: Base-Base interactions energy: -249.139 where: short stacking energy: -100.420 Base-Backbone interact. energy: -0.337 local terms energy: -115.967229 where: bonds (distance) C4'-P energy: -19.534 bonds (distance) P-C4' energy: -22.698 flat angles C4'-P-C4' energy: -21.960 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -32.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -355.227659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.227659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.227659 (E_RNA) where: Base-Base interactions energy: -231.361 where: short stacking energy: -105.721 Base-Backbone interact. energy: -0.673 local terms energy: -123.193075 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -19.196 flat angles C4'-P-C4' energy: -25.332 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -34.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -320.789746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.789746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.789746 (E_RNA) where: Base-Base interactions energy: -218.402 where: short stacking energy: -90.981 Base-Backbone interact. energy: -0.104 local terms energy: -102.283459 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -22.778 flat angles P-C4'-P energy: -11.434 tors. eta vs tors. theta energy: -23.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -263.959147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.959147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.959147 (E_RNA) where: Base-Base interactions energy: -158.055 where: short stacking energy: -77.097 Base-Backbone interact. energy: -1.307 local terms energy: -104.596941 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -25.178 flat angles P-C4'-P energy: -12.011 tors. eta vs tors. theta energy: -22.476 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: 4 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -269.231450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.231450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.231450 (E_RNA) where: Base-Base interactions energy: -168.421 where: short stacking energy: -72.784 Base-Backbone interact. energy: -0.288 local terms energy: -100.521931 where: bonds (distance) C4'-P energy: -25.769 bonds (distance) P-C4' energy: -19.985 flat angles C4'-P-C4' energy: -20.482 flat angles P-C4'-P energy: -13.641 tors. eta vs tors. theta energy: -20.644 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: 7, replica: 1 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -223.437578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.437578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.437578 (E_RNA) where: Base-Base interactions energy: -131.881 where: short stacking energy: -59.809 Base-Backbone interact. energy: 0.662 local terms energy: -92.218314 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -19.621 flat angles C4'-P-C4' energy: -18.788 flat angles P-C4'-P energy: -14.815 tors. eta vs tors. theta energy: -17.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -115.915143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.915143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.915143 (E_RNA) where: Base-Base interactions energy: -47.038 where: short stacking energy: -45.399 Base-Backbone interact. energy: -0.679 local terms energy: -68.198374 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -21.001 flat angles P-C4'-P energy: -3.416 tors. eta vs tors. theta energy: -0.692 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: 9, replica: 3 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -109.033740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.033740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.033740 (E_RNA) where: Base-Base interactions energy: -41.385 where: short stacking energy: -39.836 Base-Backbone interact. energy: -0.924 local terms energy: -66.724717 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -17.320 flat angles P-C4'-P energy: -8.278 tors. eta vs tors. theta energy: -0.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -107.926960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.926960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.926960 (E_RNA) where: Base-Base interactions energy: -33.789 where: short stacking energy: -33.789 Base-Backbone interact. energy: 0.799 local terms energy: -74.936360 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -20.103 flat angles C4'-P-C4' energy: -20.156 flat angles P-C4'-P energy: -18.026 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: 7 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -392.601416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.601416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.601416 (E_RNA) where: Base-Base interactions energy: -270.759 where: short stacking energy: -120.500 Base-Backbone interact. energy: -0.822 local terms energy: -121.020207 where: bonds (distance) C4'-P energy: -20.519 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -24.573 flat angles P-C4'-P energy: -16.435 tors. eta vs tors. theta energy: -37.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -349.898961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.898961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.898961 (E_RNA) where: Base-Base interactions energy: -240.261 where: short stacking energy: -106.036 Base-Backbone interact. energy: 2.595 local terms energy: -112.233454 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -23.055 flat angles P-C4'-P energy: -13.790 tors. eta vs tors. theta energy: -30.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -355.182347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.182347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.182347 (E_RNA) where: Base-Base interactions energy: -241.879 where: short stacking energy: -102.898 Base-Backbone interact. energy: -0.118 local terms energy: -113.184969 where: bonds (distance) C4'-P energy: -19.170 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -24.589 flat angles P-C4'-P energy: -14.075 tors. eta vs tors. theta energy: -30.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -327.697449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.697449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.697449 (E_RNA) where: Base-Base interactions energy: -215.578 where: short stacking energy: -94.536 Base-Backbone interact. energy: 0.048 local terms energy: -112.167460 where: bonds (distance) C4'-P energy: -20.345 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -23.149 flat angles P-C4'-P energy: -12.774 tors. eta vs tors. theta energy: -33.762 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: 4 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -259.428168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.428168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.428168 (E_RNA) where: Base-Base interactions energy: -165.569 where: short stacking energy: -77.278 Base-Backbone interact. energy: -0.150 local terms energy: -93.709284 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -15.449 flat angles C4'-P-C4' energy: -22.836 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -15.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -218.235094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.235094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.235094 (E_RNA) where: Base-Base interactions energy: -129.568 where: short stacking energy: -65.549 Base-Backbone interact. energy: -0.485 local terms energy: -88.182466 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -22.235 flat angles P-C4'-P energy: -8.860 tors. eta vs tors. theta energy: -14.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -213.668961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.668961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.668961 (E_RNA) where: Base-Base interactions energy: -132.920 where: short stacking energy: -48.837 Base-Backbone interact. energy: -0.314 local terms energy: -80.434732 where: bonds (distance) C4'-P energy: -16.323 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -22.489 flat angles P-C4'-P energy: -11.205 tors. eta vs tors. theta energy: -8.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -118.936509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.936509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.936509 (E_RNA) where: Base-Base interactions energy: -53.954 where: short stacking energy: -32.495 Base-Backbone interact. energy: -0.484 local terms energy: -64.498715 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -19.590 flat angles C4'-P-C4' energy: -17.197 flat angles P-C4'-P energy: -6.600 tors. eta vs tors. theta energy: 0.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -111.429818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.429818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.429818 (E_RNA) where: Base-Base interactions energy: -31.682 where: short stacking energy: -31.366 Base-Backbone interact. energy: -0.233 local terms energy: -79.515111 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -21.417 flat angles P-C4'-P energy: -7.881 tors. eta vs tors. theta energy: -3.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -113.507738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.507738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.507738 (E_RNA) where: Base-Base interactions energy: -48.585 where: short stacking energy: -44.110 Base-Backbone interact. energy: -0.268 local terms energy: -64.655191 where: bonds (distance) C4'-P energy: -14.342 bonds (distance) P-C4' energy: -16.359 flat angles C4'-P-C4' energy: -17.441 flat angles P-C4'-P energy: -14.167 tors. eta vs tors. theta energy: -2.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -398.331428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.331428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.331428 (E_RNA) where: Base-Base interactions energy: -270.085 where: short stacking energy: -124.755 Base-Backbone interact. energy: -0.581 local terms energy: -127.665700 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -16.865 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: 2, replica: 10 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -362.115238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.115238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.115238 (E_RNA) where: Base-Base interactions energy: -234.878 where: short stacking energy: -103.244 Base-Backbone interact. energy: 0.229 local terms energy: -127.466420 where: bonds (distance) C4'-P energy: -25.931 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -15.032 tors. eta vs tors. theta energy: -33.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -362.262235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.262235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.262235 (E_RNA) where: Base-Base interactions energy: -251.472 where: short stacking energy: -101.249 Base-Backbone interact. energy: -1.627 local terms energy: -109.163324 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -20.751 flat angles C4'-P-C4' energy: -20.308 flat angles P-C4'-P energy: -14.041 tors. eta vs tors. theta energy: -30.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -320.992501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.992501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.992501 (E_RNA) where: Base-Base interactions energy: -213.936 where: short stacking energy: -95.268 Base-Backbone interact. energy: -0.564 local terms energy: -106.492806 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -22.492 flat angles P-C4'-P energy: -14.189 tors. eta vs tors. theta energy: -29.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -281.496201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.496201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.496201 (E_RNA) where: Base-Base interactions energy: -169.365 where: short stacking energy: -77.625 Base-Backbone interact. energy: -0.133 local terms energy: -111.998153 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -25.190 flat angles P-C4'-P energy: -12.482 tors. eta vs tors. theta energy: -25.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -193.239406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.239406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.239406 (E_RNA) where: Base-Base interactions energy: -101.231 where: short stacking energy: -53.772 Base-Backbone interact. energy: -0.098 local terms energy: -91.910102 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -17.603 flat angles P-C4'-P energy: -15.757 tors. eta vs tors. theta energy: -11.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -191.714064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.714064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.714064 (E_RNA) where: Base-Base interactions energy: -109.075 where: short stacking energy: -47.577 Base-Backbone interact. energy: -0.543 local terms energy: -82.095448 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -18.451 flat angles P-C4'-P energy: -13.167 tors. eta vs tors. theta energy: -8.349 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: 6 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -120.459953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.459953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.459953 (E_RNA) where: Base-Base interactions energy: -41.301 where: short stacking energy: -36.652 Base-Backbone interact. energy: -0.206 local terms energy: -78.953322 where: bonds (distance) C4'-P energy: -17.859 bonds (distance) P-C4' energy: -20.030 flat angles C4'-P-C4' energy: -23.819 flat angles P-C4'-P energy: -8.883 tors. eta vs tors. theta energy: -8.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -123.267129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.267129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.267129 (E_RNA) where: Base-Base interactions energy: -56.899 where: short stacking energy: -36.473 Base-Backbone interact. energy: -1.946 local terms energy: -64.421988 where: bonds (distance) C4'-P energy: -18.832 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -14.775 flat angles P-C4'-P energy: -2.852 tors. eta vs tors. theta energy: -6.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -125.274467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.274467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.274467 (E_RNA) where: Base-Base interactions energy: -58.952 where: short stacking energy: -26.524 Base-Backbone interact. energy: -0.101 local terms energy: -66.221968 where: bonds (distance) C4'-P energy: -18.047 bonds (distance) P-C4' energy: -19.899 flat angles C4'-P-C4' energy: -17.050 flat angles P-C4'-P energy: -7.769 tors. eta vs tors. theta energy: -3.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -381.892438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.892438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.892438 (E_RNA) where: Base-Base interactions energy: -257.449 where: short stacking energy: -113.530 Base-Backbone interact. energy: -0.025 local terms energy: -124.418317 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -23.308 flat angles P-C4'-P energy: -12.435 tors. eta vs tors. theta energy: -36.503 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: 10 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -352.027204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.027204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.027204 (E_RNA) where: Base-Base interactions energy: -238.807 where: short stacking energy: -112.900 Base-Backbone interact. energy: -0.226 local terms energy: -112.994378 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -24.600 flat angles P-C4'-P energy: -14.574 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: 3, replica: 8 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -363.479913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.479913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.479913 (E_RNA) where: Base-Base interactions energy: -245.202 where: short stacking energy: -100.838 Base-Backbone interact. energy: -0.433 local terms energy: -117.845548 where: bonds (distance) C4'-P energy: -19.468 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -25.451 flat angles P-C4'-P energy: -17.954 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: 4, replica: 5 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -345.811012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.811012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.811012 (E_RNA) where: Base-Base interactions energy: -224.928 where: short stacking energy: -95.878 Base-Backbone interact. energy: -0.082 local terms energy: -120.800554 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -24.457 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -32.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -295.217052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.217052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.217052 (E_RNA) where: Base-Base interactions energy: -195.320 where: short stacking energy: -91.770 Base-Backbone interact. energy: -0.279 local terms energy: -99.618664 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -18.534 flat angles C4'-P-C4' energy: -16.560 flat angles P-C4'-P energy: -11.283 tors. eta vs tors. theta energy: -27.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -183.365667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.365667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.365667 (E_RNA) where: Base-Base interactions energy: -94.104 where: short stacking energy: -60.140 Base-Backbone interact. energy: -1.225 local terms energy: -88.036738 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -13.194 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: -12.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -184.257187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.257187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.257187 (E_RNA) where: Base-Base interactions energy: -102.322 where: short stacking energy: -67.081 Base-Backbone interact. energy: -0.039 local terms energy: -81.896506 where: bonds (distance) C4'-P energy: -15.696 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -18.744 flat angles P-C4'-P energy: -13.109 tors. eta vs tors. theta energy: -13.454 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: 6 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -124.467547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.467547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.467547 (E_RNA) where: Base-Base interactions energy: -62.799 where: short stacking energy: -44.078 Base-Backbone interact. energy: -0.567 local terms energy: -61.101924 where: bonds (distance) C4'-P energy: -17.784 bonds (distance) P-C4' energy: -19.513 flat angles C4'-P-C4' energy: -16.640 flat angles P-C4'-P energy: -6.374 tors. eta vs tors. theta energy: -0.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -113.347052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.347052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.347052 (E_RNA) where: Base-Base interactions energy: -44.044 where: short stacking energy: -27.027 Base-Backbone interact. energy: 0.864 local terms energy: -70.166390 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -15.309 flat angles C4'-P-C4' energy: -16.039 flat angles P-C4'-P energy: -13.351 tors. eta vs tors. theta energy: -0.430 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: 128 Temperature: 1.350000 Total energy: -116.031097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.031097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.031097 (E_RNA) where: Base-Base interactions energy: -39.408 where: short stacking energy: -37.962 Base-Backbone interact. energy: -0.231 local terms energy: -76.391538 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -20.444 flat angles C4'-P-C4' energy: -17.758 flat angles P-C4'-P energy: -8.189 tors. eta vs tors. theta energy: -8.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -383.025356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.025356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.025356 (E_RNA) where: Base-Base interactions energy: -260.002 where: short stacking energy: -110.014 Base-Backbone interact. energy: -0.391 local terms energy: -122.631579 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -24.184 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -33.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -360.233193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.233193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.233193 (E_RNA) where: Base-Base interactions energy: -254.095 where: short stacking energy: -97.912 Base-Backbone interact. energy: -0.190 local terms energy: -105.948389 where: bonds (distance) C4'-P energy: -15.510 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -23.114 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -27.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -346.274833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.274833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.274833 (E_RNA) where: Base-Base interactions energy: -230.198 where: short stacking energy: -103.327 Base-Backbone interact. energy: -0.090 local terms energy: -115.987187 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -20.958 flat angles C4'-P-C4' energy: -24.004 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -29.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -331.830467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.830467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.830467 (E_RNA) where: Base-Base interactions energy: -217.205 where: short stacking energy: -84.150 Base-Backbone interact. energy: -1.309 local terms energy: -113.316765 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -20.741 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -15.277 tors. eta vs tors. theta energy: -28.389 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: 4 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -282.554773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.554773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.554773 (E_RNA) where: Base-Base interactions energy: -174.897 where: short stacking energy: -86.209 Base-Backbone interact. energy: -0.288 local terms energy: -107.369706 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -15.582 flat angles C4'-P-C4' energy: -24.581 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -27.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -229.842557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.842557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.842557 (E_RNA) where: Base-Base interactions energy: -131.259 where: short stacking energy: -76.500 Base-Backbone interact. energy: -0.099 local terms energy: -98.483767 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -20.081 flat angles C4'-P-C4' energy: -21.041 flat angles P-C4'-P energy: -12.159 tors. eta vs tors. theta energy: -23.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -159.172029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.172029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.172029 (E_RNA) where: Base-Base interactions energy: -75.851 where: short stacking energy: -42.597 Base-Backbone interact. energy: 0.516 local terms energy: -83.836864 where: bonds (distance) C4'-P energy: -23.310 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -20.002 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -1.874 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: 6 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -113.037967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.037967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.037967 (E_RNA) where: Base-Base interactions energy: -42.520 where: short stacking energy: -42.047 Base-Backbone interact. energy: -0.484 local terms energy: -70.033784 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -17.092 flat angles P-C4'-P energy: -4.848 tors. eta vs tors. theta energy: -4.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -111.328786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.328786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.328786 (E_RNA) where: Base-Base interactions energy: -36.221 where: short stacking energy: -34.917 Base-Backbone interact. energy: 0.842 local terms energy: -75.949839 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -18.015 flat angles C4'-P-C4' energy: -14.726 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -2.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -112.579937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.579937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.579937 (E_RNA) where: Base-Base interactions energy: -46.963 where: short stacking energy: -40.632 Base-Backbone interact. energy: -0.435 local terms energy: -65.181755 where: bonds (distance) C4'-P energy: -15.705 bonds (distance) P-C4' energy: -19.173 flat angles C4'-P-C4' energy: -13.987 flat angles P-C4'-P energy: -13.036 tors. eta vs tors. theta energy: -3.281 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: 1, replica: 7 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -386.000577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.000577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.000577 (E_RNA) where: Base-Base interactions energy: -256.121 where: short stacking energy: -119.201 Base-Backbone interact. energy: -1.593 local terms energy: -128.286622 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -25.074 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -36.627 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: 8 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -351.702416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.702416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.702416 (E_RNA) where: Base-Base interactions energy: -252.155 where: short stacking energy: -108.740 Base-Backbone interact. energy: -0.193 local terms energy: -99.354990 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -11.711 flat angles C4'-P-C4' energy: -24.543 flat angles P-C4'-P energy: -16.315 tors. eta vs tors. theta energy: -28.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -353.312308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.312308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.312308 (E_RNA) where: Base-Base interactions energy: -239.322 where: short stacking energy: -101.115 Base-Backbone interact. energy: -0.195 local terms energy: -113.794929 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -24.146 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -25.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -336.863369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.863369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.863369 (E_RNA) where: Base-Base interactions energy: -226.258 where: short stacking energy: -93.624 Base-Backbone interact. energy: 0.350 local terms energy: -110.955349 where: bonds (distance) C4'-P energy: -21.711 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -19.316 flat angles P-C4'-P energy: -15.293 tors. eta vs tors. theta energy: -30.872 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: 130 Temperature: 1.100000 Total energy: -284.811602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.811602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.811602 (E_RNA) where: Base-Base interactions energy: -182.031 where: short stacking energy: -85.301 Base-Backbone interact. energy: -1.024 local terms energy: -101.756472 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -18.954 flat angles C4'-P-C4' energy: -23.453 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -25.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -208.543461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.543461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.543461 (E_RNA) where: Base-Base interactions energy: -120.325 where: short stacking energy: -66.515 Base-Backbone interact. energy: -0.333 local terms energy: -87.885942 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -22.873 flat angles P-C4'-P energy: -12.120 tors. eta vs tors. theta energy: -11.493 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: 7, replica: 9 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -156.954452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.954452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.954452 (E_RNA) where: Base-Base interactions energy: -83.662 where: short stacking energy: -41.756 Base-Backbone interact. energy: -0.609 local terms energy: -72.683333 where: bonds (distance) C4'-P energy: -18.126 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -14.797 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -0.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -127.119762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.119762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.119762 (E_RNA) where: Base-Base interactions energy: -47.496 where: short stacking energy: -41.743 Base-Backbone interact. energy: 4.108 local terms energy: -83.731617 where: bonds (distance) C4'-P energy: -15.279 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -25.532 flat angles P-C4'-P energy: -15.877 tors. eta vs tors. theta energy: -1.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -132.530424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.530424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.530424 (E_RNA) where: Base-Base interactions energy: -55.497 where: short stacking energy: -46.450 Base-Backbone interact. energy: -0.538 local terms energy: -76.494830 where: bonds (distance) C4'-P energy: -14.667 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -18.459 flat angles P-C4'-P energy: -13.899 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: 2 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -109.356459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.356459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.356459 (E_RNA) where: Base-Base interactions energy: -56.215 where: short stacking energy: -51.973 Base-Backbone interact. energy: -0.036 local terms energy: -53.105008 where: bonds (distance) C4'-P energy: -15.047 bonds (distance) P-C4' energy: -15.481 flat angles C4'-P-C4' energy: -6.671 flat angles P-C4'-P energy: -7.767 tors. eta vs tors. theta energy: -8.139 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: 1, replica: 7 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -392.340151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.340151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.340151 (E_RNA) where: Base-Base interactions energy: -256.680 where: short stacking energy: -121.852 Base-Backbone interact. energy: -0.011 local terms energy: -135.649422 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -37.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -368.113683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.113683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.113683 (E_RNA) where: Base-Base interactions energy: -247.177 where: short stacking energy: -100.010 Base-Backbone interact. energy: -0.383 local terms energy: -120.553816 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -23.467 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -31.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -338.038154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.038154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.038154 (E_RNA) where: Base-Base interactions energy: -231.587 where: short stacking energy: -89.214 Base-Backbone interact. energy: -0.059 local terms energy: -106.392397 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -20.442 flat angles P-C4'-P energy: -13.626 tors. eta vs tors. theta energy: -28.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -310.925089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.925089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.925089 (E_RNA) where: Base-Base interactions energy: -204.263 where: short stacking energy: -94.205 Base-Backbone interact. energy: -0.149 local terms energy: -106.513196 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -23.035 flat angles P-C4'-P energy: -12.874 tors. eta vs tors. theta energy: -25.718 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: 5, replica: 4 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -272.097170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.097170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.097170 (E_RNA) where: Base-Base interactions energy: -169.013 where: short stacking energy: -79.980 Base-Backbone interact. energy: -0.020 local terms energy: -103.063793 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -16.905 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -24.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -221.979861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.979861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.979861 (E_RNA) where: Base-Base interactions energy: -136.572 where: short stacking energy: -80.912 Base-Backbone interact. energy: -0.406 local terms energy: -85.002132 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -20.056 flat angles C4'-P-C4' energy: -16.843 flat angles P-C4'-P energy: -14.534 tors. eta vs tors. theta energy: -15.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -150.138003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.138003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.138003 (E_RNA) where: Base-Base interactions energy: -57.380 where: short stacking energy: -54.111 Base-Backbone interact. energy: 1.861 local terms energy: -94.619351 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -15.665 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -12.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -129.059901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.059901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.059901 (E_RNA) where: Base-Base interactions energy: -59.416 where: short stacking energy: -39.934 Base-Backbone interact. energy: -0.953 local terms energy: -68.690622 where: bonds (distance) C4'-P energy: -16.577 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -13.746 flat angles P-C4'-P energy: -10.963 tors. eta vs tors. theta energy: -7.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -105.296809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.296809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.296809 (E_RNA) where: Base-Base interactions energy: -37.463 where: short stacking energy: -32.768 Base-Backbone interact. energy: -0.193 local terms energy: -67.640750 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -18.895 flat angles P-C4'-P energy: -6.228 tors. eta vs tors. theta energy: -2.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -114.434132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.434132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.434132 (E_RNA) where: Base-Base interactions energy: -35.194 where: short stacking energy: -29.844 Base-Backbone interact. energy: -0.861 local terms energy: -78.379038 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -21.377 flat angles P-C4'-P energy: -12.072 tors. eta vs tors. theta energy: -1.200 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: 7 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -393.371461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.371461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.371461 (E_RNA) where: Base-Base interactions energy: -264.836 where: short stacking energy: -121.524 Base-Backbone interact. energy: -0.139 local terms energy: -128.396150 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -37.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -355.030166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.030166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.030166 (E_RNA) where: Base-Base interactions energy: -234.079 where: short stacking energy: -106.911 Base-Backbone interact. energy: -0.002 local terms energy: -120.949007 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -20.452 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -32.807 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: 3, replica: 8 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -337.037649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.037649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.037649 (E_RNA) where: Base-Base interactions energy: -231.488 where: short stacking energy: -92.779 Base-Backbone interact. energy: 0.086 local terms energy: -105.635884 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -19.891 flat angles P-C4'-P energy: -14.320 tors. eta vs tors. theta energy: -28.809 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: 132 Temperature: 1.050000 Total energy: -342.770387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.770387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.770387 (E_RNA) where: Base-Base interactions energy: -231.194 where: short stacking energy: -100.090 Base-Backbone interact. energy: -0.437 local terms energy: -111.140098 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -18.642 flat angles C4'-P-C4' energy: -21.362 flat angles P-C4'-P energy: -14.605 tors. eta vs tors. theta energy: -35.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -286.929701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.929701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.929701 (E_RNA) where: Base-Base interactions energy: -178.962 where: short stacking energy: -79.644 Base-Backbone interact. energy: -0.037 local terms energy: -107.931036 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -25.059 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -17.595 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: 6, replica: 1 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -198.999603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.999603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.999603 (E_RNA) where: Base-Base interactions energy: -109.919 where: short stacking energy: -68.024 Base-Backbone interact. energy: 0.025 local terms energy: -89.104956 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -13.556 flat angles C4'-P-C4' energy: -21.913 flat angles P-C4'-P energy: -14.879 tors. eta vs tors. theta energy: -17.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -127.535591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.535591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.535591 (E_RNA) where: Base-Base interactions energy: -61.617 where: short stacking energy: -42.516 Base-Backbone interact. energy: 0.790 local terms energy: -66.708231 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -14.688 flat angles P-C4'-P energy: -10.056 tors. eta vs tors. theta energy: 3.821 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: 9 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -106.873486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.873486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.873486 (E_RNA) where: Base-Base interactions energy: -41.114 where: short stacking energy: -19.168 Base-Backbone interact. energy: 0.316 local terms energy: -66.076176 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -24.164 flat angles P-C4'-P energy: -10.106 tors. eta vs tors. theta energy: 11.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -135.429792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.429792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.429792 (E_RNA) where: Base-Base interactions energy: -71.543 where: short stacking energy: -43.654 Base-Backbone interact. energy: -1.674 local terms energy: -62.213311 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -21.484 flat angles C4'-P-C4' energy: -12.131 flat angles P-C4'-P energy: -5.285 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: 2 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -98.706693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.706693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.706693 (E_RNA) where: Base-Base interactions energy: -31.768 where: short stacking energy: -28.964 Base-Backbone interact. energy: -0.225 local terms energy: -66.712996 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -20.575 flat angles C4'-P-C4' energy: -17.585 flat angles P-C4'-P energy: -7.658 tors. eta vs tors. theta energy: -0.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -393.132108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.132108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.132108 (E_RNA) where: Base-Base interactions energy: -265.564 where: short stacking energy: -119.369 Base-Backbone interact. energy: -0.011 local terms energy: -127.556787 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -27.154 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -36.902 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: 8 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -348.087263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.087263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.087263 (E_RNA) where: Base-Base interactions energy: -235.562 where: short stacking energy: -107.843 Base-Backbone interact. energy: -0.036 local terms energy: -112.488578 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -22.195 flat angles C4'-P-C4' energy: -23.992 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -30.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -348.619377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.619377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.619377 (E_RNA) where: Base-Base interactions energy: -235.113 where: short stacking energy: -103.861 Base-Backbone interact. energy: -0.351 local terms energy: -113.154530 where: bonds (distance) C4'-P energy: -20.511 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -15.488 tors. eta vs tors. theta energy: -28.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -344.554381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.554381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.554381 (E_RNA) where: Base-Base interactions energy: -229.722 where: short stacking energy: -93.076 Base-Backbone interact. energy: -0.418 local terms energy: -114.415076 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -25.824 flat angles P-C4'-P energy: -11.971 tors. eta vs tors. theta energy: -31.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -288.535116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.535116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.535116 (E_RNA) where: Base-Base interactions energy: -183.253 where: short stacking energy: -92.852 Base-Backbone interact. energy: -0.441 local terms energy: -104.840889 where: bonds (distance) C4'-P energy: -17.702 bonds (distance) P-C4' energy: -20.328 flat angles C4'-P-C4' energy: -21.985 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -26.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -232.296632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.296632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.296632 (E_RNA) where: Base-Base interactions energy: -133.065 where: short stacking energy: -94.185 Base-Backbone interact. energy: 0.152 local terms energy: -99.383653 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -14.263 flat angles C4'-P-C4' energy: -21.989 flat angles P-C4'-P energy: -15.257 tors. eta vs tors. theta energy: -27.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -137.748711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.748711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.748711 (E_RNA) where: Base-Base interactions energy: -60.612 where: short stacking energy: -51.833 Base-Backbone interact. energy: -0.192 local terms energy: -76.945130 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -18.109 flat angles P-C4'-P energy: -10.481 tors. eta vs tors. theta energy: -2.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -125.453137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.453137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.453137 (E_RNA) where: Base-Base interactions energy: -60.408 where: short stacking energy: -38.456 Base-Backbone interact. energy: 0.690 local terms energy: -65.735598 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -15.825 flat angles C4'-P-C4' energy: -18.862 flat angles P-C4'-P energy: -11.035 tors. eta vs tors. theta energy: 3.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -109.580407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.580407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.580407 (E_RNA) where: Base-Base interactions energy: -36.692 where: short stacking energy: -36.907 Base-Backbone interact. energy: 0.494 local terms energy: -73.382286 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -19.268 flat angles C4'-P-C4' energy: -18.035 flat angles P-C4'-P energy: -11.798 tors. eta vs tors. theta energy: -4.936 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: 2 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -106.965417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.965417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.965417 (E_RNA) where: Base-Base interactions energy: -36.288 where: short stacking energy: -31.952 Base-Backbone interact. energy: 0.995 local terms energy: -71.672283 where: bonds (distance) C4'-P energy: -14.546 bonds (distance) P-C4' energy: -20.447 flat angles C4'-P-C4' energy: -17.603 flat angles P-C4'-P energy: -12.325 tors. eta vs tors. theta energy: -6.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -399.607416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.607416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.607416 (E_RNA) where: Base-Base interactions energy: -266.011 where: short stacking energy: -121.229 Base-Backbone interact. energy: -0.023 local terms energy: -133.573998 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -23.822 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -38.958 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: 2, replica: 8 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -352.802379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.802379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.802379 (E_RNA) where: Base-Base interactions energy: -246.906 where: short stacking energy: -104.754 Base-Backbone interact. energy: -0.450 local terms energy: -105.445755 where: bonds (distance) C4'-P energy: -18.615 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -22.198 flat angles P-C4'-P energy: -9.881 tors. eta vs tors. theta energy: -29.254 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: 5 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -339.112330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.112330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.112330 (E_RNA) where: Base-Base interactions energy: -224.749 where: short stacking energy: -98.105 Base-Backbone interact. energy: -0.416 local terms energy: -113.947411 where: bonds (distance) C4'-P energy: -17.905 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -24.652 flat angles P-C4'-P energy: -15.627 tors. eta vs tors. theta energy: -31.705 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: 10 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -337.397817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.397817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.397817 (E_RNA) where: Base-Base interactions energy: -230.260 where: short stacking energy: -94.086 Base-Backbone interact. energy: 0.253 local terms energy: -107.390416 where: bonds (distance) C4'-P energy: -16.974 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -24.766 flat angles P-C4'-P energy: -15.339 tors. eta vs tors. theta energy: -27.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -294.330877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.330877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.330877 (E_RNA) where: Base-Base interactions energy: -190.116 where: short stacking energy: -95.064 Base-Backbone interact. energy: -0.102 local terms energy: -104.112379 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -20.133 flat angles C4'-P-C4' energy: -24.059 flat angles P-C4'-P energy: -12.686 tors. eta vs tors. theta energy: -27.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -219.795670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.795670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.795670 (E_RNA) where: Base-Base interactions energy: -131.957 where: short stacking energy: -69.238 Base-Backbone interact. energy: -0.150 local terms energy: -87.688982 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -22.776 flat angles C4'-P-C4' energy: -23.028 flat angles P-C4'-P energy: -10.107 tors. eta vs tors. theta energy: -13.466 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: 3 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -130.228637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.228637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.228637 (E_RNA) where: Base-Base interactions energy: -60.690 where: short stacking energy: -37.387 Base-Backbone interact. energy: 1.550 local terms energy: -71.089065 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -18.139 flat angles C4'-P-C4' energy: -18.287 flat angles P-C4'-P energy: -9.111 tors. eta vs tors. theta energy: -3.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -121.871270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.871270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.871270 (E_RNA) where: Base-Base interactions energy: -60.171 where: short stacking energy: -27.348 Base-Backbone interact. energy: -1.185 local terms energy: -60.514554 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -20.507 flat angles C4'-P-C4' energy: -13.755 flat angles P-C4'-P energy: -10.184 tors. eta vs tors. theta energy: 3.594 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: 2 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -117.106348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.106348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.106348 (E_RNA) where: Base-Base interactions energy: -51.511 where: short stacking energy: -39.760 Base-Backbone interact. energy: -0.301 local terms energy: -65.293592 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -15.917 flat angles P-C4'-P energy: -5.444 tors. eta vs tors. theta energy: -0.773 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: 134 Temperature: 1.350000 Total energy: -110.918025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.918025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.918025 (E_RNA) where: Base-Base interactions energy: -35.693 where: short stacking energy: -34.378 Base-Backbone interact. energy: -0.056 local terms energy: -75.168980 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -20.202 flat angles C4'-P-C4' energy: -18.636 flat angles P-C4'-P energy: -13.629 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: 1, replica: 7 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -393.958350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.958350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.958350 (E_RNA) where: Base-Base interactions energy: -267.410 where: short stacking energy: -115.682 Base-Backbone interact. energy: -2.232 local terms energy: -124.315626 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -27.961 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -12.450 tors. eta vs tors. theta energy: -32.960 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: 8 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -354.959913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.959913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.959913 (E_RNA) where: Base-Base interactions energy: -237.427 where: short stacking energy: -96.766 Base-Backbone interact. energy: -0.001 local terms energy: -117.532008 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: -28.668 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: 5 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -334.603351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.603351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.603351 (E_RNA) where: Base-Base interactions energy: -226.613 where: short stacking energy: -110.718 Base-Backbone interact. energy: -0.027 local terms energy: -107.963994 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -19.255 flat angles C4'-P-C4' energy: -23.844 flat angles P-C4'-P energy: -12.455 tors. eta vs tors. theta energy: -31.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -340.731607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.731607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.731607 (E_RNA) where: Base-Base interactions energy: -228.346 where: short stacking energy: -92.475 Base-Backbone interact. energy: 0.045 local terms energy: -112.430691 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -24.286 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -24.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -282.228286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.228286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.228286 (E_RNA) where: Base-Base interactions energy: -185.708 where: short stacking energy: -90.355 Base-Backbone interact. energy: -0.079 local terms energy: -96.441863 where: bonds (distance) C4'-P energy: -17.555 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -20.137 flat angles P-C4'-P energy: -14.785 tors. eta vs tors. theta energy: -24.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -209.909500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.909500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.909500 (E_RNA) where: Base-Base interactions energy: -116.509 where: short stacking energy: -68.224 Base-Backbone interact. energy: -0.372 local terms energy: -93.028353 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -19.870 flat angles C4'-P-C4' energy: -16.669 flat angles P-C4'-P energy: -14.279 tors. eta vs tors. theta energy: -19.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -170.050037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.050037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.050037 (E_RNA) where: Base-Base interactions energy: -94.722 where: short stacking energy: -47.437 Base-Backbone interact. energy: -0.370 local terms energy: -74.957439 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -19.316 flat angles C4'-P-C4' energy: -20.772 flat angles P-C4'-P energy: -9.061 tors. eta vs tors. theta energy: -4.109 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: 2 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -117.275809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.275809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.275809 (E_RNA) where: Base-Base interactions energy: -40.926 where: short stacking energy: -36.070 Base-Backbone interact. energy: -0.287 local terms energy: -76.063463 where: bonds (distance) C4'-P energy: -17.138 bonds (distance) P-C4' energy: -21.965 flat angles C4'-P-C4' energy: -24.873 flat angles P-C4'-P energy: -10.959 tors. eta vs tors. theta energy: -1.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -108.936137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.936137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.936137 (E_RNA) where: Base-Base interactions energy: -45.012 where: short stacking energy: -31.815 Base-Backbone interact. energy: -0.180 local terms energy: -63.743726 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -15.395 flat angles P-C4'-P energy: -5.085 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: 135 Temperature: 1.350000 Total energy: -112.153054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.153054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.153054 (E_RNA) where: Base-Base interactions energy: -43.900 where: short stacking energy: -36.719 Base-Backbone interact. energy: -0.545 local terms energy: -67.707872 where: bonds (distance) C4'-P energy: -18.301 bonds (distance) P-C4' energy: -19.290 flat angles C4'-P-C4' energy: -15.641 flat angles P-C4'-P energy: -14.314 tors. eta vs tors. theta energy: -0.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -396.298117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.298117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.298117 (E_RNA) where: Base-Base interactions energy: -268.508 where: short stacking energy: -123.662 Base-Backbone interact. energy: -1.792 local terms energy: -125.998181 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -18.781 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -38.047 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: 8 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -360.471409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.471409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.471409 (E_RNA) where: Base-Base interactions energy: -241.365 where: short stacking energy: -100.004 Base-Backbone interact. energy: -0.892 local terms energy: -118.213714 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -22.891 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -31.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -328.996803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.996803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.996803 (E_RNA) where: Base-Base interactions energy: -219.257 where: short stacking energy: -94.443 Base-Backbone interact. energy: -0.005 local terms energy: -109.734508 where: bonds (distance) C4'-P energy: -15.686 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -20.372 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -29.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -326.656630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.656630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.656630 (E_RNA) where: Base-Base interactions energy: -228.141 where: short stacking energy: -98.886 Base-Backbone interact. energy: -0.005 local terms energy: -98.511058 where: bonds (distance) C4'-P energy: -11.144 bonds (distance) P-C4' energy: -20.748 flat angles C4'-P-C4' energy: -24.445 flat angles P-C4'-P energy: -13.536 tors. eta vs tors. theta energy: -28.638 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: 4 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -287.453045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.453045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.453045 (E_RNA) where: Base-Base interactions energy: -179.355 where: short stacking energy: -90.511 Base-Backbone interact. energy: -0.016 local terms energy: -108.081865 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -15.096 flat angles C4'-P-C4' energy: -24.264 flat angles P-C4'-P energy: -17.559 tors. eta vs tors. theta energy: -27.525 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: 1 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -227.707419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.707419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.707419 (E_RNA) where: Base-Base interactions energy: -138.435 where: short stacking energy: -76.783 Base-Backbone interact. energy: -0.388 local terms energy: -88.884961 where: bonds (distance) C4'-P energy: -16.013 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -20.787 flat angles P-C4'-P energy: -10.516 tors. eta vs tors. theta energy: -17.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -135.776184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.776184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.776184 (E_RNA) where: Base-Base interactions energy: -55.167 where: short stacking energy: -36.593 Base-Backbone interact. energy: -0.899 local terms energy: -79.709994 where: bonds (distance) C4'-P energy: -15.767 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -18.168 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: -8.208 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: 8, replica: 3 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -125.322632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.322632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.322632 (E_RNA) where: Base-Base interactions energy: -48.977 where: short stacking energy: -41.762 Base-Backbone interact. energy: 0.572 local terms energy: -76.917434 where: bonds (distance) C4'-P energy: -21.331 bonds (distance) P-C4' energy: -20.717 flat angles C4'-P-C4' energy: -21.865 flat angles P-C4'-P energy: -11.269 tors. eta vs tors. theta energy: -1.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -142.373818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.373818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.373818 (E_RNA) where: Base-Base interactions energy: -67.450 where: short stacking energy: -39.774 Base-Backbone interact. energy: 1.282 local terms energy: -76.206209 where: bonds (distance) C4'-P energy: -18.137 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -22.485 flat angles P-C4'-P energy: -7.930 tors. eta vs tors. theta energy: -4.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -116.596942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.596942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.596942 (E_RNA) where: Base-Base interactions energy: -55.607 where: short stacking energy: -34.494 Base-Backbone interact. energy: -0.301 local terms energy: -60.688832 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -22.568 flat angles C4'-P-C4' energy: -14.750 flat angles P-C4'-P energy: -10.371 tors. eta vs tors. theta energy: 7.435 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: 137 Temperature: 0.900000 Total energy: -396.987506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.987506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.987506 (E_RNA) where: Base-Base interactions energy: -272.357 where: short stacking energy: -127.472 Base-Backbone interact. energy: -0.337 local terms energy: -124.293200 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -26.833 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -36.387 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: 2, replica: 8 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -356.970508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.970508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.970508 (E_RNA) where: Base-Base interactions energy: -237.110 where: short stacking energy: -96.105 Base-Backbone interact. energy: -0.887 local terms energy: -118.973384 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -24.503 flat angles P-C4'-P energy: -13.649 tors. eta vs tors. theta energy: -33.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -327.104067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.104067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.104067 (E_RNA) where: Base-Base interactions energy: -218.470 where: short stacking energy: -90.177 Base-Backbone interact. energy: -0.490 local terms energy: -108.144056 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -18.564 flat angles C4'-P-C4' energy: -22.267 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -27.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -346.132686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.132686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.132686 (E_RNA) where: Base-Base interactions energy: -229.242 where: short stacking energy: -112.877 Base-Backbone interact. energy: -0.085 local terms energy: -116.805456 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -12.080 tors. eta vs tors. theta energy: -31.706 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: 5, replica: 4 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -289.232593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.232593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.232593 (E_RNA) where: Base-Base interactions energy: -184.512 where: short stacking energy: -87.966 Base-Backbone interact. energy: -0.135 local terms energy: -104.585538 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -22.418 flat angles P-C4'-P energy: -10.865 tors. eta vs tors. theta energy: -29.233 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: 6, replica: 1 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -234.573269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.573269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.573269 (E_RNA) where: Base-Base interactions energy: -134.306 where: short stacking energy: -88.616 Base-Backbone interact. energy: -0.293 local terms energy: -99.974382 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -19.026 flat angles P-C4'-P energy: -9.374 tors. eta vs tors. theta energy: -23.857 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: 2 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -127.741832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.741832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.741832 (E_RNA) where: Base-Base interactions energy: -50.590 where: short stacking energy: -37.732 Base-Backbone interact. energy: -0.251 local terms energy: -76.900432 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -20.706 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -5.250 tors. eta vs tors. theta energy: -6.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -153.220276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.220276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.220276 (E_RNA) where: Base-Base interactions energy: -77.412 where: short stacking energy: -47.899 Base-Backbone interact. energy: 2.413 local terms energy: -78.220958 where: bonds (distance) C4'-P energy: -19.721 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -14.833 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -6.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -118.856788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.856788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.856788 (E_RNA) where: Base-Base interactions energy: -45.610 where: short stacking energy: -39.626 Base-Backbone interact. energy: -0.401 local terms energy: -72.846185 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -17.902 flat angles C4'-P-C4' energy: -15.975 flat angles P-C4'-P energy: -11.989 tors. eta vs tors. theta energy: -4.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -113.273886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.273886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.273886 (E_RNA) where: Base-Base interactions energy: -48.412 where: short stacking energy: -34.597 Base-Backbone interact. energy: -0.450 local terms energy: -64.411503 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -14.530 flat angles P-C4'-P energy: -6.474 tors. eta vs tors. theta energy: -1.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -390.518533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.518533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.518533 (E_RNA) where: Base-Base interactions energy: -268.810 where: short stacking energy: -125.393 Base-Backbone interact. energy: -0.399 local terms energy: -121.309041 where: bonds (distance) C4'-P energy: -23.678 bonds (distance) P-C4' energy: -17.462 flat angles C4'-P-C4' energy: -25.614 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -34.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -357.293812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.293812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.293812 (E_RNA) where: Base-Base interactions energy: -250.248 where: short stacking energy: -107.622 Base-Backbone interact. energy: 1.575 local terms energy: -108.620839 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -19.601 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -27.258 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: 3, replica: 10 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -362.433733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.433733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.433733 (E_RNA) where: Base-Base interactions energy: -240.236 where: short stacking energy: -109.699 Base-Backbone interact. energy: -0.500 local terms energy: -121.697271 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -26.670 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -32.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -316.650377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.650377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.650377 (E_RNA) where: Base-Base interactions energy: -214.509 where: short stacking energy: -86.960 Base-Backbone interact. energy: -0.514 local terms energy: -101.627092 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -20.488 flat angles C4'-P-C4' energy: -17.045 flat angles P-C4'-P energy: -12.657 tors. eta vs tors. theta energy: -28.274 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: 4 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -299.532974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.532974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.532974 (E_RNA) where: Base-Base interactions energy: -189.404 where: short stacking energy: -85.546 Base-Backbone interact. energy: -0.760 local terms energy: -109.368967 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -18.631 flat angles P-C4'-P energy: -13.228 tors. eta vs tors. theta energy: -31.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -219.759109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.759109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.759109 (E_RNA) where: Base-Base interactions energy: -129.595 where: short stacking energy: -68.163 Base-Backbone interact. energy: -0.610 local terms energy: -89.554175 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -20.623 flat angles P-C4'-P energy: -11.205 tors. eta vs tors. theta energy: -16.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -124.352853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.352853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.352853 (E_RNA) where: Base-Base interactions energy: -55.507 where: short stacking energy: -50.075 Base-Backbone interact. energy: -0.385 local terms energy: -68.460249 where: bonds (distance) C4'-P energy: -19.226 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -17.960 flat angles P-C4'-P energy: -7.864 tors. eta vs tors. theta energy: 0.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -132.800873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.800873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.800873 (E_RNA) where: Base-Base interactions energy: -60.757 where: short stacking energy: -59.935 Base-Backbone interact. energy: 0.070 local terms energy: -72.113628 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -12.972 flat angles C4'-P-C4' energy: -16.941 flat angles P-C4'-P energy: -15.361 tors. eta vs tors. theta energy: -5.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -132.368853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.368853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.368853 (E_RNA) where: Base-Base interactions energy: -70.095 where: short stacking energy: -41.278 Base-Backbone interact. energy: 0.225 local terms energy: -62.498433 where: bonds (distance) C4'-P energy: -17.226 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -16.680 flat angles P-C4'-P energy: -9.546 tors. eta vs tors. theta energy: 1.657 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: 10, replica: 3 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -116.677901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.677901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.677901 (E_RNA) where: Base-Base interactions energy: -51.112 where: short stacking energy: -42.746 Base-Backbone interact. energy: 0.166 local terms energy: -65.731722 where: bonds (distance) C4'-P energy: -19.580 bonds (distance) P-C4' energy: -18.292 flat angles C4'-P-C4' energy: -17.147 flat angles P-C4'-P energy: -10.115 tors. eta vs tors. theta energy: -0.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -402.835948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.835948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.835948 (E_RNA) where: Base-Base interactions energy: -270.927 where: short stacking energy: -123.801 Base-Backbone interact. energy: -0.595 local terms energy: -131.314231 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -38.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -363.702886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.702886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.702886 (E_RNA) where: Base-Base interactions energy: -248.054 where: short stacking energy: -116.235 Base-Backbone interact. energy: -0.089 local terms energy: -115.560563 where: bonds (distance) C4'-P energy: -15.839 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -24.961 flat angles P-C4'-P energy: -13.458 tors. eta vs tors. theta energy: -35.466 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: 3, replica: 8 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -348.499470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.499470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.499470 (E_RNA) where: Base-Base interactions energy: -234.483 where: short stacking energy: -95.758 Base-Backbone interact. energy: 0.377 local terms energy: -114.393272 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -21.817 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -14.158 tors. eta vs tors. theta energy: -28.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -317.942603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.942603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.942603 (E_RNA) where: Base-Base interactions energy: -210.078 where: short stacking energy: -91.141 Base-Backbone interact. energy: -0.102 local terms energy: -107.763161 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -24.754 flat angles P-C4'-P energy: -9.623 tors. eta vs tors. theta energy: -27.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -314.451798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.451798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.451798 (E_RNA) where: Base-Base interactions energy: -217.902 where: short stacking energy: -101.035 Base-Backbone interact. energy: -0.434 local terms energy: -96.115477 where: bonds (distance) C4'-P energy: -14.503 bonds (distance) P-C4' energy: -16.002 flat angles C4'-P-C4' energy: -19.886 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -29.092 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: 6, replica: 1 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -209.168655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.168655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.168655 (E_RNA) where: Base-Base interactions energy: -127.612 where: short stacking energy: -69.834 Base-Backbone interact. energy: -0.169 local terms energy: -81.388423 where: bonds (distance) C4'-P energy: -20.138 bonds (distance) P-C4' energy: -15.365 flat angles C4'-P-C4' energy: -17.805 flat angles P-C4'-P energy: -15.135 tors. eta vs tors. theta energy: -12.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -128.738456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.738456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.738456 (E_RNA) where: Base-Base interactions energy: -48.730 where: short stacking energy: -36.395 Base-Backbone interact. energy: -0.169 local terms energy: -79.839977 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -19.849 flat angles C4'-P-C4' energy: -18.832 flat angles P-C4'-P energy: -9.380 tors. eta vs tors. theta energy: -5.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -129.325637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.325637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.325637 (E_RNA) where: Base-Base interactions energy: -56.710 where: short stacking energy: -53.636 Base-Backbone interact. energy: -0.367 local terms energy: -72.247888 where: bonds (distance) C4'-P energy: -15.967 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -16.060 flat angles P-C4'-P energy: -12.093 tors. eta vs tors. theta energy: -7.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -195.660016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.660016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.660016 (E_RNA) where: Base-Base interactions energy: -99.585 where: short stacking energy: -62.719 Base-Backbone interact. energy: -0.157 local terms energy: -95.917940 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -20.855 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -11.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -108.343806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.343806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.343806 (E_RNA) where: Base-Base interactions energy: -42.933 where: short stacking energy: -38.559 Base-Backbone interact. energy: -1.308 local terms energy: -64.102144 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -16.483 flat angles C4'-P-C4' energy: -9.980 flat angles P-C4'-P energy: -15.620 tors. eta vs tors. theta energy: -2.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -382.912353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.912353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.912353 (E_RNA) where: Base-Base interactions energy: -254.164 where: short stacking energy: -121.712 Base-Backbone interact. energy: -0.192 local terms energy: -128.556131 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -21.535 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -35.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -346.248178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.248178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.248178 (E_RNA) where: Base-Base interactions energy: -229.233 where: short stacking energy: -110.419 Base-Backbone interact. energy: -1.677 local terms energy: -115.337944 where: bonds (distance) C4'-P energy: -18.412 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: -28.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -325.559136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.559136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.559136 (E_RNA) where: Base-Base interactions energy: -215.192 where: short stacking energy: -94.843 Base-Backbone interact. energy: -0.024 local terms energy: -110.342697 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -18.262 flat angles C4'-P-C4' energy: -24.257 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: -27.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -346.990186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.990186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.990186 (E_RNA) where: Base-Base interactions energy: -238.316 where: short stacking energy: -103.104 Base-Backbone interact. energy: -0.077 local terms energy: -108.597578 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -21.480 flat angles P-C4'-P energy: -12.652 tors. eta vs tors. theta energy: -29.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -294.282548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.282548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.282548 (E_RNA) where: Base-Base interactions energy: -198.115 where: short stacking energy: -77.842 Base-Backbone interact. energy: -0.401 local terms energy: -95.766408 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -22.327 flat angles P-C4'-P energy: -11.638 tors. eta vs tors. theta energy: -22.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -213.150539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.150539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.150539 (E_RNA) where: Base-Base interactions energy: -117.336 where: short stacking energy: -61.775 Base-Backbone interact. energy: -0.104 local terms energy: -95.711025 where: bonds (distance) C4'-P energy: -23.206 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -13.473 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -15.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -147.424652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.424652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.424652 (E_RNA) where: Base-Base interactions energy: -75.482 where: short stacking energy: -50.145 Base-Backbone interact. energy: 0.718 local terms energy: -72.660188 where: bonds (distance) C4'-P energy: -19.676 bonds (distance) P-C4' energy: -19.926 flat angles C4'-P-C4' energy: -14.367 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: -4.669 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: 2 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -114.583227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.583227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.583227 (E_RNA) where: Base-Base interactions energy: -42.064 where: short stacking energy: -34.733 Base-Backbone interact. energy: -0.562 local terms energy: -71.956971 where: bonds (distance) C4'-P energy: -18.879 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -17.963 flat angles P-C4'-P energy: -8.656 tors. eta vs tors. theta energy: -4.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -106.621205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.621205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.621205 (E_RNA) where: Base-Base interactions energy: -52.368 where: short stacking energy: -44.657 Base-Backbone interact. energy: -0.349 local terms energy: -53.904203 where: bonds (distance) C4'-P energy: -15.913 bonds (distance) P-C4' energy: -15.708 flat angles C4'-P-C4' energy: -17.938 flat angles P-C4'-P energy: -0.371 tors. eta vs tors. theta energy: -3.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -103.101929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.101929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.101929 (E_RNA) where: Base-Base interactions energy: -35.545 where: short stacking energy: -29.442 Base-Backbone interact. energy: 0.141 local terms energy: -67.698723 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -18.388 flat angles C4'-P-C4' energy: -21.207 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: 5.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -391.225360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.225360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.225360 (E_RNA) where: Base-Base interactions energy: -259.753 where: short stacking energy: -111.842 Base-Backbone interact. energy: -0.239 local terms energy: -131.233237 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -36.368 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: 10 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -354.132404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.132404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.132404 (E_RNA) where: Base-Base interactions energy: -239.212 where: short stacking energy: -106.201 Base-Backbone interact. energy: -0.013 local terms energy: -114.907606 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -23.287 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -30.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -323.028849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.028849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.028849 (E_RNA) where: Base-Base interactions energy: -208.122 where: short stacking energy: -91.557 Base-Backbone interact. energy: -0.893 local terms energy: -114.014211 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -22.455 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -29.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -347.044393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.044393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.044393 (E_RNA) where: Base-Base interactions energy: -227.459 where: short stacking energy: -95.433 Base-Backbone interact. energy: -0.034 local terms energy: -119.551314 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -21.231 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -30.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -294.558290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.558290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.558290 (E_RNA) where: Base-Base interactions energy: -191.311 where: short stacking energy: -91.101 Base-Backbone interact. energy: 0.138 local terms energy: -103.384853 where: bonds (distance) C4'-P energy: -19.007 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -23.448 flat angles P-C4'-P energy: -14.552 tors. eta vs tors. theta energy: -23.286 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: 1 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -215.978991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.978991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.978991 (E_RNA) where: Base-Base interactions energy: -127.984 where: short stacking energy: -71.337 Base-Backbone interact. energy: -0.727 local terms energy: -87.267548 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -15.893 flat angles P-C4'-P energy: -13.260 tors. eta vs tors. theta energy: -13.522 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: 7, replica: 9 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -216.462804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.462804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.462804 (E_RNA) where: Base-Base interactions energy: -123.467 where: short stacking energy: -63.642 Base-Backbone interact. energy: -0.384 local terms energy: -92.612082 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -21.375 flat angles C4'-P-C4' energy: -22.519 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: -12.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -155.079166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.079166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.079166 (E_RNA) where: Base-Base interactions energy: -85.688 where: short stacking energy: -47.183 Base-Backbone interact. energy: -0.033 local terms energy: -69.358005 where: bonds (distance) C4'-P energy: -16.353 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -18.281 flat angles P-C4'-P energy: -5.278 tors. eta vs tors. theta energy: -8.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -117.495318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.495318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.495318 (E_RNA) where: Base-Base interactions energy: -52.610 where: short stacking energy: -39.799 Base-Backbone interact. energy: -1.357 local terms energy: -63.528463 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -16.663 flat angles P-C4'-P energy: -1.165 tors. eta vs tors. theta energy: 2.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -105.411934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.411934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.411934 (E_RNA) where: Base-Base interactions energy: -54.398 where: short stacking energy: -23.232 Base-Backbone interact. energy: -1.189 local terms energy: -49.824654 where: bonds (distance) C4'-P energy: -7.430 bonds (distance) P-C4' energy: -19.561 flat angles C4'-P-C4' energy: -15.433 flat angles P-C4'-P energy: -13.935 tors. eta vs tors. theta energy: 6.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -393.744628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.744628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.744628 (E_RNA) where: Base-Base interactions energy: -265.888 where: short stacking energy: -117.167 Base-Backbone interact. energy: -0.281 local terms energy: -127.575059 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -36.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -350.852324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.852324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.852324 (E_RNA) where: Base-Base interactions energy: -234.213 where: short stacking energy: -107.700 Base-Backbone interact. energy: -0.486 local terms energy: -116.153268 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -21.986 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -27.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -357.301601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.301601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.301601 (E_RNA) where: Base-Base interactions energy: -247.936 where: short stacking energy: -106.555 Base-Backbone interact. energy: -0.016 local terms energy: -109.349447 where: bonds (distance) C4'-P energy: -20.619 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -20.082 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -28.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -305.392417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.392417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.392417 (E_RNA) where: Base-Base interactions energy: -192.814 where: short stacking energy: -80.815 Base-Backbone interact. energy: -0.308 local terms energy: -112.270276 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -19.978 flat angles C4'-P-C4' energy: -27.122 flat angles P-C4'-P energy: -13.028 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: 5, replica: 5 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -300.902033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.902033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.902033 (E_RNA) where: Base-Base interactions energy: -203.536 where: short stacking energy: -83.361 Base-Backbone interact. energy: 1.328 local terms energy: -98.694067 where: bonds (distance) C4'-P energy: -15.321 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -25.506 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -24.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -228.784440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.784440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.784440 (E_RNA) where: Base-Base interactions energy: -127.259 where: short stacking energy: -73.094 Base-Backbone interact. energy: 0.305 local terms energy: -101.830704 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -22.104 flat angles P-C4'-P energy: -13.126 tors. eta vs tors. theta energy: -24.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -233.914294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.914294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.914294 (E_RNA) where: Base-Base interactions energy: -150.464 where: short stacking energy: -57.544 Base-Backbone interact. energy: 0.595 local terms energy: -84.044793 where: bonds (distance) C4'-P energy: -20.735 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -21.549 flat angles P-C4'-P energy: -9.821 tors. eta vs tors. theta energy: -10.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -117.412358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.412358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.412358 (E_RNA) where: Base-Base interactions energy: -39.004 where: short stacking energy: -36.311 Base-Backbone interact. energy: -0.234 local terms energy: -78.173786 where: bonds (distance) C4'-P energy: -21.061 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -12.407 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -3.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -107.146116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.146116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.146116 (E_RNA) where: Base-Base interactions energy: -47.636 where: short stacking energy: -40.622 Base-Backbone interact. energy: -0.338 local terms energy: -59.171355 where: bonds (distance) C4'-P energy: -16.363 bonds (distance) P-C4' energy: -16.799 flat angles C4'-P-C4' energy: -19.644 flat angles P-C4'-P energy: -6.051 tors. eta vs tors. theta energy: -0.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -119.644443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.644443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.644443 (E_RNA) where: Base-Base interactions energy: -48.007 where: short stacking energy: -35.015 Base-Backbone interact. energy: 1.283 local terms energy: -72.920636 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -17.189 flat angles P-C4'-P energy: -13.531 tors. eta vs tors. theta energy: 0.532 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: 1, replica: 7 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -397.330791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.330791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.330791 (E_RNA) where: Base-Base interactions energy: -263.324 where: short stacking energy: -127.649 Base-Backbone interact. energy: -0.014 local terms energy: -133.992871 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -24.059 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -37.255 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: 2, replica: 8 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -373.909384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.909384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.909384 (E_RNA) where: Base-Base interactions energy: -250.180 where: short stacking energy: -108.201 Base-Backbone interact. energy: -0.616 local terms energy: -123.113458 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -23.751 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -31.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -357.871202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.871202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.871202 (E_RNA) where: Base-Base interactions energy: -240.452 where: short stacking energy: -106.571 Base-Backbone interact. energy: -0.057 local terms energy: -117.361534 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -19.102 flat angles C4'-P-C4' energy: -21.916 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -31.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -308.587532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.587532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.587532 (E_RNA) where: Base-Base interactions energy: -201.591 where: short stacking energy: -83.820 Base-Backbone interact. energy: -0.152 local terms energy: -106.844261 where: bonds (distance) C4'-P energy: -15.134 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -15.324 tors. eta vs tors. theta energy: -24.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -305.484479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.484479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.484479 (E_RNA) where: Base-Base interactions energy: -196.156 where: short stacking energy: -94.252 Base-Backbone interact. energy: -0.133 local terms energy: -109.194963 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -16.217 flat angles P-C4'-P energy: -15.315 tors. eta vs tors. theta energy: -29.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -258.353085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.353085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.353085 (E_RNA) where: Base-Base interactions energy: -165.413 where: short stacking energy: -79.047 Base-Backbone interact. energy: -0.544 local terms energy: -92.396769 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -15.661 flat angles C4'-P-C4' energy: -21.131 flat angles P-C4'-P energy: -14.178 tors. eta vs tors. theta energy: -20.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -194.596306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.596306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.596306 (E_RNA) where: Base-Base interactions energy: -111.721 where: short stacking energy: -54.194 Base-Backbone interact. energy: -0.190 local terms energy: -82.685675 where: bonds (distance) C4'-P energy: -17.059 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -22.780 flat angles P-C4'-P energy: -10.336 tors. eta vs tors. theta energy: -11.324 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: 8, replica: 3 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -121.464850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.464850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.464850 (E_RNA) where: Base-Base interactions energy: -55.405 where: short stacking energy: -35.211 Base-Backbone interact. energy: 3.471 local terms energy: -69.530968 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -21.551 flat angles C4'-P-C4' energy: -19.506 flat angles P-C4'-P energy: -7.291 tors. eta vs tors. theta energy: -3.635 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: 6 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -107.604753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.604753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.604753 (E_RNA) where: Base-Base interactions energy: -38.804 where: short stacking energy: -33.647 Base-Backbone interact. energy: -0.929 local terms energy: -67.871620 where: bonds (distance) C4'-P energy: -18.711 bonds (distance) P-C4' energy: -17.005 flat angles C4'-P-C4' energy: -20.512 flat angles P-C4'-P energy: -7.171 tors. eta vs tors. theta energy: -4.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -111.816429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.816429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.816429 (E_RNA) where: Base-Base interactions energy: -43.358 where: short stacking energy: -30.688 Base-Backbone interact. energy: 2.138 local terms energy: -70.596399 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -22.819 flat angles C4'-P-C4' energy: -17.646 flat angles P-C4'-P energy: -12.423 tors. eta vs tors. theta energy: 1.708 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: 1, replica: 7 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -390.625601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.625601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.625601 (E_RNA) where: Base-Base interactions energy: -267.479 where: short stacking energy: -123.302 Base-Backbone interact. energy: -0.099 local terms energy: -123.048425 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -22.183 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -35.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -361.206855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.206855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.206855 (E_RNA) where: Base-Base interactions energy: -244.329 where: short stacking energy: -111.969 Base-Backbone interact. energy: -0.002 local terms energy: -116.875286 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -22.314 flat angles C4'-P-C4' energy: -21.618 flat angles P-C4'-P energy: -13.404 tors. eta vs tors. theta energy: -36.162 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: 10 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -352.281057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.281057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.281057 (E_RNA) where: Base-Base interactions energy: -235.973 where: short stacking energy: -103.142 Base-Backbone interact. energy: -0.341 local terms energy: -115.966943 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -22.897 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -29.751 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: 4, replica: 5 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -318.014163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.014163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.014163 (E_RNA) where: Base-Base interactions energy: -209.186 where: short stacking energy: -101.087 Base-Backbone interact. energy: -1.010 local terms energy: -107.817262 where: bonds (distance) C4'-P energy: -15.539 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -22.209 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -28.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -299.949647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.949647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.949647 (E_RNA) where: Base-Base interactions energy: -193.242 where: short stacking energy: -94.135 Base-Backbone interact. energy: -0.888 local terms energy: -105.820488 where: bonds (distance) C4'-P energy: -17.377 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -22.347 flat angles P-C4'-P energy: -13.792 tors. eta vs tors. theta energy: -29.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -276.043862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.043862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.043862 (E_RNA) where: Base-Base interactions energy: -176.864 where: short stacking energy: -84.879 Base-Backbone interact. energy: -0.522 local terms energy: -98.657633 where: bonds (distance) C4'-P energy: -20.005 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -18.425 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -25.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -144.900073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.900073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.900073 (E_RNA) where: Base-Base interactions energy: -63.650 where: short stacking energy: -48.529 Base-Backbone interact. energy: -0.218 local terms energy: -81.032032 where: bonds (distance) C4'-P energy: -19.260 bonds (distance) P-C4' energy: -19.934 flat angles C4'-P-C4' energy: -16.162 flat angles P-C4'-P energy: -12.178 tors. eta vs tors. theta energy: -13.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -173.487308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.487308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.487308 (E_RNA) where: Base-Base interactions energy: -98.572 where: short stacking energy: -53.032 Base-Backbone interact. energy: -0.147 local terms energy: -74.768672 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -17.377 flat angles C4'-P-C4' energy: -22.687 flat angles P-C4'-P energy: -5.686 tors. eta vs tors. theta energy: -10.055 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: 9, replica: 2 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -118.986765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.986765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.986765 (E_RNA) where: Base-Base interactions energy: -58.007 where: short stacking energy: -42.716 Base-Backbone interact. energy: -0.244 local terms energy: -60.736347 where: bonds (distance) C4'-P energy: -16.347 bonds (distance) P-C4' energy: -19.323 flat angles C4'-P-C4' energy: -15.400 flat angles P-C4'-P energy: -6.908 tors. eta vs tors. theta energy: -2.759 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: 10, replica: 6 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -113.721863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.721863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.721863 (E_RNA) where: Base-Base interactions energy: -41.685 where: short stacking energy: -35.258 Base-Backbone interact. energy: -0.196 local terms energy: -71.840636 where: bonds (distance) C4'-P energy: -22.448 bonds (distance) P-C4' energy: -16.932 flat angles C4'-P-C4' energy: -22.060 flat angles P-C4'-P energy: -10.922 tors. eta vs tors. theta energy: 0.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -396.939996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.939996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.939996 (E_RNA) where: Base-Base interactions energy: -267.426 where: short stacking energy: -128.044 Base-Backbone interact. energy: -0.491 local terms energy: -129.023784 where: bonds (distance) C4'-P energy: -18.043 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -38.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -347.518756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.518756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.518756 (E_RNA) where: Base-Base interactions energy: -229.086 where: short stacking energy: -96.894 Base-Backbone interact. energy: -0.430 local terms energy: -118.002412 where: bonds (distance) C4'-P energy: -19.021 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -25.496 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -30.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -347.845731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.845731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.845731 (E_RNA) where: Base-Base interactions energy: -225.451 where: short stacking energy: -100.993 Base-Backbone interact. energy: -0.065 local terms energy: -122.329433 where: bonds (distance) C4'-P energy: -22.486 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -24.068 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -32.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -343.790299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.790299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.790299 (E_RNA) where: Base-Base interactions energy: -230.407 where: short stacking energy: -100.765 Base-Backbone interact. energy: -0.552 local terms energy: -112.831785 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -20.965 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: -30.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -295.876068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.876068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.876068 (E_RNA) where: Base-Base interactions energy: -194.708 where: short stacking energy: -87.770 Base-Backbone interact. energy: -0.107 local terms energy: -101.060487 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -12.082 flat angles C4'-P-C4' energy: -25.518 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -24.213 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: 9 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -271.185159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.185159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.185159 (E_RNA) where: Base-Base interactions energy: -176.523 where: short stacking energy: -86.600 Base-Backbone interact. energy: 0.239 local terms energy: -94.900976 where: bonds (distance) C4'-P energy: -20.085 bonds (distance) P-C4' energy: -19.695 flat angles C4'-P-C4' energy: -15.836 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -22.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -132.176741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.176741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.176741 (E_RNA) where: Base-Base interactions energy: -55.026 where: short stacking energy: -53.292 Base-Backbone interact. energy: -0.245 local terms energy: -76.906457 where: bonds (distance) C4'-P energy: -16.733 bonds (distance) P-C4' energy: -16.839 flat angles C4'-P-C4' energy: -21.497 flat angles P-C4'-P energy: -14.887 tors. eta vs tors. theta energy: -6.949 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: 8, replica: 1 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -134.342882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.342882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.342882 (E_RNA) where: Base-Base interactions energy: -55.244 where: short stacking energy: -42.899 Base-Backbone interact. energy: 0.848 local terms energy: -79.947126 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -17.667 flat angles C4'-P-C4' energy: -19.118 flat angles P-C4'-P energy: -12.193 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: 9, replica: 2 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -114.466139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.466139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.466139 (E_RNA) where: Base-Base interactions energy: -37.441 where: short stacking energy: -34.561 Base-Backbone interact. energy: -0.223 local terms energy: -76.803060 where: bonds (distance) C4'-P energy: -15.366 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -18.066 flat angles P-C4'-P energy: -12.400 tors. eta vs tors. theta energy: -8.120 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: 6 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -106.448937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.448937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.448937 (E_RNA) where: Base-Base interactions energy: -39.859 where: short stacking energy: -31.331 Base-Backbone interact. energy: -0.185 local terms energy: -66.404752 where: bonds (distance) C4'-P energy: -15.525 bonds (distance) P-C4' energy: -16.907 flat angles C4'-P-C4' energy: -14.868 flat angles P-C4'-P energy: -10.530 tors. eta vs tors. theta energy: -8.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -391.884698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.884698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.884698 (E_RNA) where: Base-Base interactions energy: -267.705 where: short stacking energy: -119.742 Base-Backbone interact. energy: -0.349 local terms energy: -123.830190 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -21.459 flat angles C4'-P-C4' energy: -24.062 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -36.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -353.618807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.618807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.618807 (E_RNA) where: Base-Base interactions energy: -238.387 where: short stacking energy: -102.457 Base-Backbone interact. energy: -1.647 local terms energy: -113.584366 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -26.448 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -26.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -357.085987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.085987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.085987 (E_RNA) where: Base-Base interactions energy: -237.467 where: short stacking energy: -101.838 Base-Backbone interact. energy: -0.021 local terms energy: -119.598132 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -24.575 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -31.894 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: 4, replica: 8 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -342.064961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.064961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.064961 (E_RNA) where: Base-Base interactions energy: -234.202 where: short stacking energy: -104.302 Base-Backbone interact. energy: -0.006 local terms energy: -107.857379 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -17.561 flat angles C4'-P-C4' energy: -23.891 flat angles P-C4'-P energy: -14.770 tors. eta vs tors. theta energy: -29.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -283.106383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.106383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.106383 (E_RNA) where: Base-Base interactions energy: -183.631 where: short stacking energy: -79.275 Base-Backbone interact. energy: -0.622 local terms energy: -98.853408 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -19.618 flat angles C4'-P-C4' energy: -17.036 flat angles P-C4'-P energy: -13.234 tors. eta vs tors. theta energy: -22.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -274.864774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.864774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.864774 (E_RNA) where: Base-Base interactions energy: -183.628 where: short stacking energy: -87.134 Base-Backbone interact. energy: -0.119 local terms energy: -91.118237 where: bonds (distance) C4'-P energy: -21.691 bonds (distance) P-C4' energy: -15.268 flat angles C4'-P-C4' energy: -21.967 flat angles P-C4'-P energy: -12.463 tors. eta vs tors. theta energy: -19.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -136.444863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.444863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.444863 (E_RNA) where: Base-Base interactions energy: -55.369 where: short stacking energy: -38.478 Base-Backbone interact. energy: -2.312 local terms energy: -78.764153 where: bonds (distance) C4'-P energy: -18.454 bonds (distance) P-C4' energy: -20.222 flat angles C4'-P-C4' energy: -17.324 flat angles P-C4'-P energy: -14.060 tors. eta vs tors. theta energy: -8.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -128.093001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.093001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.093001 (E_RNA) where: Base-Base interactions energy: -49.363 where: short stacking energy: -31.438 Base-Backbone interact. energy: 0.312 local terms energy: -79.041371 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -18.529 flat angles C4'-P-C4' energy: -19.803 flat angles P-C4'-P energy: -11.484 tors. eta vs tors. theta energy: -3.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -102.161991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.161991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.161991 (E_RNA) where: Base-Base interactions energy: -40.854 where: short stacking energy: -36.367 Base-Backbone interact. energy: -0.392 local terms energy: -60.915976 where: bonds (distance) C4'-P energy: -16.070 bonds (distance) P-C4' energy: -17.468 flat angles C4'-P-C4' energy: -18.535 flat angles P-C4'-P energy: -10.810 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: 10, replica: 2 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -103.210314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.210314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.210314 (E_RNA) where: Base-Base interactions energy: -37.005 where: short stacking energy: -37.005 Base-Backbone interact. energy: -0.643 local terms energy: -65.562474 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -18.916 flat angles C4'-P-C4' energy: -10.779 flat angles P-C4'-P energy: -9.004 tors. eta vs tors. theta energy: -6.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -400.335902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.335902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.335902 (E_RNA) where: Base-Base interactions energy: -268.296 where: short stacking energy: -119.858 Base-Backbone interact. energy: -0.120 local terms energy: -131.920489 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -37.883 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: 10 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -349.287938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.287938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.287938 (E_RNA) where: Base-Base interactions energy: -239.038 where: short stacking energy: -100.490 Base-Backbone interact. energy: -0.202 local terms energy: -110.047753 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -23.574 flat angles C4'-P-C4' energy: -21.108 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -25.407 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: 5 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -350.440677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.440677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.440677 (E_RNA) where: Base-Base interactions energy: -234.028 where: short stacking energy: -94.956 Base-Backbone interact. energy: -0.410 local terms energy: -116.002185 where: bonds (distance) C4'-P energy: -23.347 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -23.174 flat angles P-C4'-P energy: -16.841 tors. eta vs tors. theta energy: -28.543 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: 4, replica: 8 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -342.211896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.211896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.211896 (E_RNA) where: Base-Base interactions energy: -228.501 where: short stacking energy: -95.877 Base-Backbone interact. energy: -0.469 local terms energy: -113.241832 where: bonds (distance) C4'-P energy: -22.506 bonds (distance) P-C4' energy: -22.007 flat angles C4'-P-C4' energy: -24.134 flat angles P-C4'-P energy: -13.344 tors. eta vs tors. theta energy: -31.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -274.472809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.472809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.472809 (E_RNA) where: Base-Base interactions energy: -176.262 where: short stacking energy: -85.026 Base-Backbone interact. energy: -0.219 local terms energy: -97.992233 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -18.916 flat angles C4'-P-C4' energy: -20.030 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -18.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -277.069957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.069957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.069957 (E_RNA) where: Base-Base interactions energy: -181.350 where: short stacking energy: -83.619 Base-Backbone interact. energy: -0.587 local terms energy: -95.132775 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -19.465 flat angles C4'-P-C4' energy: -22.430 flat angles P-C4'-P energy: -9.043 tors. eta vs tors. theta energy: -21.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -125.902877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.902877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.902877 (E_RNA) where: Base-Base interactions energy: -59.568 where: short stacking energy: -44.240 Base-Backbone interact. energy: -0.893 local terms energy: -65.442278 where: bonds (distance) C4'-P energy: -14.649 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -14.859 flat angles P-C4'-P energy: -15.006 tors. eta vs tors. theta energy: 0.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -118.358324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.358324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.358324 (E_RNA) where: Base-Base interactions energy: -40.709 where: short stacking energy: -36.078 Base-Backbone interact. energy: -0.204 local terms energy: -77.446042 where: bonds (distance) C4'-P energy: -14.050 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -18.436 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -4.215 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: -112.559593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.559593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.559593 (E_RNA) where: Base-Base interactions energy: -38.476 where: short stacking energy: -32.683 Base-Backbone interact. energy: -0.173 local terms energy: -73.911190 where: bonds (distance) C4'-P energy: -15.113 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -20.090 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -0.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -119.213302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.213302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.213302 (E_RNA) where: Base-Base interactions energy: -40.958 where: short stacking energy: -39.531 Base-Backbone interact. energy: -0.234 local terms energy: -78.020718 where: bonds (distance) C4'-P energy: -18.719 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -20.248 flat angles P-C4'-P energy: -15.309 tors. eta vs tors. theta energy: -4.218 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: 7 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -384.806830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.806830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.806830 (E_RNA) where: Base-Base interactions energy: -261.843 where: short stacking energy: -113.518 Base-Backbone interact. energy: -0.004 local terms energy: -122.960065 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -22.846 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -33.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -351.256406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.256406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.256406 (E_RNA) where: Base-Base interactions energy: -244.253 where: short stacking energy: -99.937 Base-Backbone interact. energy: -0.418 local terms energy: -106.584851 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -21.872 flat angles P-C4'-P energy: -13.760 tors. eta vs tors. theta energy: -30.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -340.623966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.623966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.623966 (E_RNA) where: Base-Base interactions energy: -226.914 where: short stacking energy: -86.466 Base-Backbone interact. energy: 1.658 local terms energy: -115.368348 where: bonds (distance) C4'-P energy: -21.004 bonds (distance) P-C4' energy: -20.250 flat angles C4'-P-C4' energy: -23.288 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -31.633 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: 8 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -352.232582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.232582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.232582 (E_RNA) where: Base-Base interactions energy: -239.452 where: short stacking energy: -87.312 Base-Backbone interact. energy: -0.072 local terms energy: -112.708796 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -23.345 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -30.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -286.786566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.786566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.786566 (E_RNA) where: Base-Base interactions energy: -188.220 where: short stacking energy: -85.588 Base-Backbone interact. energy: -0.074 local terms energy: -98.492248 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -23.493 flat angles P-C4'-P energy: -11.408 tors. eta vs tors. theta energy: -24.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -260.030498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.030498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.030498 (E_RNA) where: Base-Base interactions energy: -154.116 where: short stacking energy: -77.852 Base-Backbone interact. energy: -0.477 local terms energy: -105.437757 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -22.604 flat angles C4'-P-C4' energy: -23.521 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -18.481 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: 6 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -130.793705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.793705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.793705 (E_RNA) where: Base-Base interactions energy: -59.784 where: short stacking energy: -40.554 Base-Backbone interact. energy: 0.592 local terms energy: -71.601028 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -14.035 flat angles P-C4'-P energy: -11.660 tors. eta vs tors. theta energy: 0.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -113.056311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.056311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.056311 (E_RNA) where: Base-Base interactions energy: -39.472 where: short stacking energy: -36.912 Base-Backbone interact. energy: -0.173 local terms energy: -73.410931 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -18.454 flat angles C4'-P-C4' energy: -21.180 flat angles P-C4'-P energy: -10.714 tors. eta vs tors. theta energy: -3.407 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: 9, replica: 2 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -120.553815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.553815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.553815 (E_RNA) where: Base-Base interactions energy: -43.185 where: short stacking energy: -36.782 Base-Backbone interact. energy: 0.095 local terms energy: -77.463628 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -22.808 flat angles P-C4'-P energy: -12.127 tors. eta vs tors. theta energy: 2.101 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: 10, replica: 3 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -104.377375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.377375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.377375 (E_RNA) where: Base-Base interactions energy: -45.632 where: short stacking energy: -28.731 Base-Backbone interact. energy: 1.539 local terms energy: -60.284190 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -15.408 flat angles P-C4'-P energy: -9.495 tors. eta vs tors. theta energy: 6.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -391.830227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.830227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.830227 (E_RNA) where: Base-Base interactions energy: -275.246 where: short stacking energy: -121.675 Base-Backbone interact. energy: 0.592 local terms energy: -117.175844 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -21.478 flat angles C4'-P-C4' energy: -22.844 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -33.664 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: 10 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -363.825306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.825306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.825306 (E_RNA) where: Base-Base interactions energy: -241.048 where: short stacking energy: -108.324 Base-Backbone interact. energy: -0.043 local terms energy: -122.733547 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -23.531 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: -35.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -352.151602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.151602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.151602 (E_RNA) where: Base-Base interactions energy: -235.123 where: short stacking energy: -104.065 Base-Backbone interact. energy: -0.154 local terms energy: -116.874300 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -22.568 flat angles C4'-P-C4' energy: -24.564 flat angles P-C4'-P energy: -16.340 tors. eta vs tors. theta energy: -31.172 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: 8 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -341.341044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.341044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.341044 (E_RNA) where: Base-Base interactions energy: -231.812 where: short stacking energy: -96.273 Base-Backbone interact. energy: -0.117 local terms energy: -109.411981 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -20.645 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -28.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -294.822175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.822175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.822175 (E_RNA) where: Base-Base interactions energy: -192.524 where: short stacking energy: -91.068 Base-Backbone interact. energy: -0.115 local terms energy: -102.183408 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -18.891 flat angles C4'-P-C4' energy: -22.244 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -20.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -255.730230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.730230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.730230 (E_RNA) where: Base-Base interactions energy: -164.231 where: short stacking energy: -73.237 Base-Backbone interact. energy: -0.347 local terms energy: -91.152050 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -17.217 flat angles C4'-P-C4' energy: -19.210 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -13.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -208.148456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.148456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.148456 (E_RNA) where: Base-Base interactions energy: -119.658 where: short stacking energy: -65.344 Base-Backbone interact. energy: -0.184 local terms energy: -88.305782 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -18.592 flat angles P-C4'-P energy: -8.764 tors. eta vs tors. theta energy: -15.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -109.193736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.193736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.193736 (E_RNA) where: Base-Base interactions energy: -36.955 where: short stacking energy: -32.858 Base-Backbone interact. energy: -0.489 local terms energy: -71.750042 where: bonds (distance) C4'-P energy: -16.611 bonds (distance) P-C4' energy: -23.693 flat angles C4'-P-C4' energy: -18.398 flat angles P-C4'-P energy: -12.306 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: 9, replica: 1 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -113.872735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.872735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.872735 (E_RNA) where: Base-Base interactions energy: -43.277 where: short stacking energy: -43.054 Base-Backbone interact. energy: 0.118 local terms energy: -70.714122 where: bonds (distance) C4'-P energy: -6.911 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -23.057 flat angles P-C4'-P energy: -10.740 tors. eta vs tors. theta energy: -6.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -109.424275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.424275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.424275 (E_RNA) where: Base-Base interactions energy: -45.111 where: short stacking energy: -21.180 Base-Backbone interact. energy: -0.736 local terms energy: -63.577319 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -16.875 flat angles C4'-P-C4' energy: -14.299 flat angles P-C4'-P energy: -12.028 tors. eta vs tors. theta energy: 2.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -384.950485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.950485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.950485 (E_RNA) where: Base-Base interactions energy: -264.862 where: short stacking energy: -112.100 Base-Backbone interact. energy: -0.004 local terms energy: -120.083986 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -25.002 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: -32.902 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: 10 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -369.146693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.146693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.146693 (E_RNA) where: Base-Base interactions energy: -256.161 where: short stacking energy: -117.964 Base-Backbone interact. energy: -0.134 local terms energy: -112.851572 where: bonds (distance) C4'-P energy: -18.713 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -24.531 flat angles P-C4'-P energy: -13.336 tors. eta vs tors. theta energy: -32.081 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: 8 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -340.562949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.562949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.562949 (E_RNA) where: Base-Base interactions energy: -232.927 where: short stacking energy: -107.128 Base-Backbone interact. energy: -0.795 local terms energy: -106.841658 where: bonds (distance) C4'-P energy: -18.051 bonds (distance) P-C4' energy: -18.992 flat angles C4'-P-C4' energy: -23.176 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -29.906 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: 5 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -328.074059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.074059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.074059 (E_RNA) where: Base-Base interactions energy: -218.694 where: short stacking energy: -87.002 Base-Backbone interact. energy: -0.002 local terms energy: -109.378084 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -21.290 flat angles P-C4'-P energy: -12.054 tors. eta vs tors. theta energy: -31.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -261.454190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.454190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.454190 (E_RNA) where: Base-Base interactions energy: -172.599 where: short stacking energy: -78.007 Base-Backbone interact. energy: -0.785 local terms energy: -88.069860 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -16.622 flat angles C4'-P-C4' energy: -19.808 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -17.461 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: 6, replica: 9 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -291.577871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.577871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.577871 (E_RNA) where: Base-Base interactions energy: -195.116 where: short stacking energy: -92.382 Base-Backbone interact. energy: 0.637 local terms energy: -97.099022 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -22.193 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -15.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -185.260366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.260366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.260366 (E_RNA) where: Base-Base interactions energy: -109.622 where: short stacking energy: -69.976 Base-Backbone interact. energy: 0.538 local terms energy: -76.175995 where: bonds (distance) C4'-P energy: -15.994 bonds (distance) P-C4' energy: -16.142 flat angles C4'-P-C4' energy: -16.845 flat angles P-C4'-P energy: -6.072 tors. eta vs tors. theta energy: -21.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -128.777447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.777447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.777447 (E_RNA) where: Base-Base interactions energy: -55.879 where: short stacking energy: -54.906 Base-Backbone interact. energy: -0.120 local terms energy: -72.778598 where: bonds (distance) C4'-P energy: -17.538 bonds (distance) P-C4' energy: -12.752 flat angles C4'-P-C4' energy: -19.290 flat angles P-C4'-P energy: -13.666 tors. eta vs tors. theta energy: -9.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -112.745798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.745798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.745798 (E_RNA) where: Base-Base interactions energy: -38.771 where: short stacking energy: -36.012 Base-Backbone interact. energy: 0.114 local terms energy: -74.088527 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -20.595 flat angles P-C4'-P energy: -11.134 tors. eta vs tors. theta energy: 1.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -106.321830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.321830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.321830 (E_RNA) where: Base-Base interactions energy: -45.264 where: short stacking energy: -36.945 Base-Backbone interact. energy: -0.510 local terms energy: -60.548354 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -14.346 flat angles C4'-P-C4' energy: -16.446 flat angles P-C4'-P energy: -7.108 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: 1, replica: 7 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -385.104931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.104931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.104931 (E_RNA) where: Base-Base interactions energy: -260.953 where: short stacking energy: -120.246 Base-Backbone interact. energy: -0.021 local terms energy: -124.130887 where: bonds (distance) C4'-P energy: -21.012 bonds (distance) P-C4' energy: -20.546 flat angles C4'-P-C4' energy: -24.630 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -39.895 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: 2, replica: 8 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -352.041050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.041050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.041050 (E_RNA) where: Base-Base interactions energy: -240.328 where: short stacking energy: -97.773 Base-Backbone interact. energy: -0.133 local terms energy: -111.579967 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -16.046 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -13.017 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: 3, replica: 10 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -378.033557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.033557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.033557 (E_RNA) where: Base-Base interactions energy: -260.607 where: short stacking energy: -118.424 Base-Backbone interact. energy: -1.224 local terms energy: -116.201983 where: bonds (distance) C4'-P energy: -21.939 bonds (distance) P-C4' energy: -17.786 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -34.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -309.191638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.191638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.191638 (E_RNA) where: Base-Base interactions energy: -201.607 where: short stacking energy: -84.908 Base-Backbone interact. energy: -0.814 local terms energy: -106.771409 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -23.164 flat angles P-C4'-P energy: -12.321 tors. eta vs tors. theta energy: -25.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -273.088934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.088934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.088934 (E_RNA) where: Base-Base interactions energy: -168.093 where: short stacking energy: -91.587 Base-Backbone interact. energy: -0.834 local terms energy: -104.161289 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -21.322 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -24.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -290.899687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.899687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.899687 (E_RNA) where: Base-Base interactions energy: -188.158 where: short stacking energy: -89.268 Base-Backbone interact. energy: -0.610 local terms energy: -102.131462 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -20.253 flat angles P-C4'-P energy: -13.582 tors. eta vs tors. theta energy: -23.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -165.280800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.280800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.280800 (E_RNA) where: Base-Base interactions energy: -86.338 where: short stacking energy: -51.220 Base-Backbone interact. energy: 0.307 local terms energy: -79.249255 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -16.472 flat angles P-C4'-P energy: -7.020 tors. eta vs tors. theta energy: -12.522 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: 151 Temperature: 1.250000 Total energy: -121.136549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.136549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.136549 (E_RNA) where: Base-Base interactions energy: -48.887 where: short stacking energy: -32.930 Base-Backbone interact. energy: -1.025 local terms energy: -71.225215 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -17.204 flat angles P-C4'-P energy: -6.939 tors. eta vs tors. theta energy: -2.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -102.084968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.084968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.084968 (E_RNA) where: Base-Base interactions energy: -29.169 where: short stacking energy: -29.169 Base-Backbone interact. energy: -0.124 local terms energy: -72.791634 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -18.824 flat angles P-C4'-P energy: -9.270 tors. eta vs tors. theta energy: -1.154 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: 10, replica: 1 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -114.672606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.672606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.672606 (E_RNA) where: Base-Base interactions energy: -44.521 where: short stacking energy: -37.393 Base-Backbone interact. energy: -0.351 local terms energy: -69.800691 where: bonds (distance) C4'-P energy: -12.824 bonds (distance) P-C4' energy: -21.111 flat angles C4'-P-C4' energy: -19.654 flat angles P-C4'-P energy: -9.905 tors. eta vs tors. theta energy: -6.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -396.711988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.711988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.711988 (E_RNA) where: Base-Base interactions energy: -267.953 where: short stacking energy: -125.474 Base-Backbone interact. energy: -0.188 local terms energy: -128.570126 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -23.931 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -37.493 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: 2, replica: 8 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -357.543578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.543578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.543578 (E_RNA) where: Base-Base interactions energy: -234.653 where: short stacking energy: -102.911 Base-Backbone interact. energy: -0.027 local terms energy: -122.863610 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -22.000 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -34.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -373.730600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.730600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.730600 (E_RNA) where: Base-Base interactions energy: -263.267 where: short stacking energy: -116.990 Base-Backbone interact. energy: 1.122 local terms energy: -111.585574 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -21.487 flat angles C4'-P-C4' energy: -19.307 flat angles P-C4'-P energy: -15.065 tors. eta vs tors. theta energy: -32.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -304.969010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.969010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.969010 (E_RNA) where: Base-Base interactions energy: -208.124 where: short stacking energy: -87.971 Base-Backbone interact. energy: -0.179 local terms energy: -96.666762 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -22.237 flat angles C4'-P-C4' energy: -23.965 flat angles P-C4'-P energy: -5.762 tors. eta vs tors. theta energy: -24.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -292.450264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.450264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.450264 (E_RNA) where: Base-Base interactions energy: -185.957 where: short stacking energy: -85.946 Base-Backbone interact. energy: -0.038 local terms energy: -106.455269 where: bonds (distance) C4'-P energy: -17.502 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -19.372 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -25.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -288.837893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.837893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.837893 (E_RNA) where: Base-Base interactions energy: -193.259 where: short stacking energy: -77.519 Base-Backbone interact. energy: -0.051 local terms energy: -95.527686 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -21.571 flat angles C4'-P-C4' energy: -12.100 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: -23.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -171.291209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.291209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.291209 (E_RNA) where: Base-Base interactions energy: -93.708 where: short stacking energy: -54.587 Base-Backbone interact. energy: -0.240 local terms energy: -77.343175 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -18.220 flat angles C4'-P-C4' energy: -17.112 flat angles P-C4'-P energy: -11.077 tors. eta vs tors. theta energy: -10.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -120.869154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.869154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.869154 (E_RNA) where: Base-Base interactions energy: -48.757 where: short stacking energy: -42.617 Base-Backbone interact. energy: -0.227 local terms energy: -71.884445 where: bonds (distance) C4'-P energy: -17.292 bonds (distance) P-C4' energy: -18.832 flat angles C4'-P-C4' energy: -20.620 flat angles P-C4'-P energy: -7.165 tors. eta vs tors. theta energy: -7.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -104.490670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.490670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.490670 (E_RNA) where: Base-Base interactions energy: -41.092 where: short stacking energy: -28.742 Base-Backbone interact. energy: -0.137 local terms energy: -63.262017 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -20.199 flat angles C4'-P-C4' energy: -15.849 flat angles P-C4'-P energy: -7.564 tors. eta vs tors. theta energy: 2.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -109.658683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.658683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.658683 (E_RNA) where: Base-Base interactions energy: -46.423 where: short stacking energy: -37.445 Base-Backbone interact. energy: -0.742 local terms energy: -62.493497 where: bonds (distance) C4'-P energy: -11.739 bonds (distance) P-C4' energy: -17.827 flat angles C4'-P-C4' energy: -21.200 flat angles P-C4'-P energy: -15.083 tors. eta vs tors. theta energy: 3.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -394.202763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.202763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.202763 (E_RNA) where: Base-Base interactions energy: -267.082 where: short stacking energy: -125.764 Base-Backbone interact. energy: -0.028 local terms energy: -127.093148 where: bonds (distance) C4'-P energy: -16.390 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -24.978 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -40.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -390.662710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.662710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.662710 (E_RNA) where: Base-Base interactions energy: -266.887 where: short stacking energy: -119.994 Base-Backbone interact. energy: -1.190 local terms energy: -122.586253 where: bonds (distance) C4'-P energy: -17.502 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -35.134 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: 8 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -345.848295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.848295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.848295 (E_RNA) where: Base-Base interactions energy: -222.182 where: short stacking energy: -102.178 Base-Backbone interact. energy: -0.052 local terms energy: -123.614586 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -24.011 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -29.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -316.368509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.368509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.368509 (E_RNA) where: Base-Base interactions energy: -218.313 where: short stacking energy: -91.364 Base-Backbone interact. energy: -0.200 local terms energy: -97.854848 where: bonds (distance) C4'-P energy: -15.847 bonds (distance) P-C4' energy: -21.135 flat angles C4'-P-C4' energy: -20.039 flat angles P-C4'-P energy: -14.122 tors. eta vs tors. theta energy: -26.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -311.711626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.711626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.711626 (E_RNA) where: Base-Base interactions energy: -199.370 where: short stacking energy: -93.849 Base-Backbone interact. energy: -0.063 local terms energy: -112.278732 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -20.506 flat angles C4'-P-C4' energy: -25.987 flat angles P-C4'-P energy: -14.453 tors. eta vs tors. theta energy: -27.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -258.505274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.505274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.505274 (E_RNA) where: Base-Base interactions energy: -155.951 where: short stacking energy: -76.960 Base-Backbone interact. energy: -0.099 local terms energy: -102.455150 where: bonds (distance) C4'-P energy: -16.113 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -20.644 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -22.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -174.356125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.356125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.356125 (E_RNA) where: Base-Base interactions energy: -110.280 where: short stacking energy: -46.252 Base-Backbone interact. energy: 1.359 local terms energy: -65.435221 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -16.211 flat angles C4'-P-C4' energy: -13.351 flat angles P-C4'-P energy: -11.352 tors. eta vs tors. theta energy: -6.084 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: 1 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -116.183773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.183773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.183773 (E_RNA) where: Base-Base interactions energy: -47.761 where: short stacking energy: -46.496 Base-Backbone interact. energy: -0.893 local terms energy: -67.528959 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -18.377 flat angles C4'-P-C4' energy: -8.394 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: -0.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -120.140810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.140810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.140810 (E_RNA) where: Base-Base interactions energy: -48.362 where: short stacking energy: -44.504 Base-Backbone interact. energy: -0.221 local terms energy: -71.557407 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -20.647 flat angles P-C4'-P energy: -11.667 tors. eta vs tors. theta energy: -2.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -109.596025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.596025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.596025 (E_RNA) where: Base-Base interactions energy: -43.962 where: short stacking energy: -43.962 Base-Backbone interact. energy: -0.210 local terms energy: -65.424251 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -17.007 flat angles C4'-P-C4' energy: -14.352 flat angles P-C4'-P energy: -12.798 tors. eta vs tors. theta energy: 0.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -397.210515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.210515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.210515 (E_RNA) where: Base-Base interactions energy: -267.025 where: short stacking energy: -121.617 Base-Backbone interact. energy: 0.438 local terms energy: -130.623933 where: bonds (distance) C4'-P energy: -27.856 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -33.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -385.847650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.847650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.847650 (E_RNA) where: Base-Base interactions energy: -257.494 where: short stacking energy: -110.017 Base-Backbone interact. energy: -0.009 local terms energy: -128.344753 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -22.349 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -38.780 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: 3, replica: 8 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -344.370075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.370075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.370075 (E_RNA) where: Base-Base interactions energy: -232.505 where: short stacking energy: -103.877 Base-Backbone interact. energy: -0.053 local terms energy: -111.812134 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -19.794 flat angles C4'-P-C4' energy: -23.002 flat angles P-C4'-P energy: -16.128 tors. eta vs tors. theta energy: -29.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -326.230956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.230956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.230956 (E_RNA) where: Base-Base interactions energy: -218.941 where: short stacking energy: -91.638 Base-Backbone interact. energy: -0.418 local terms energy: -106.872243 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -23.903 flat angles P-C4'-P energy: -16.975 tors. eta vs tors. theta energy: -25.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -316.125766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.125766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.125766 (E_RNA) where: Base-Base interactions energy: -206.654 where: short stacking energy: -91.619 Base-Backbone interact. energy: -0.419 local terms energy: -109.052487 where: bonds (distance) C4'-P energy: -20.618 bonds (distance) P-C4' energy: -19.238 flat angles C4'-P-C4' energy: -22.695 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -29.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -242.961482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.961482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.961482 (E_RNA) where: Base-Base interactions energy: -148.649 where: short stacking energy: -69.252 Base-Backbone interact. energy: -0.179 local terms energy: -94.134085 where: bonds (distance) C4'-P energy: -21.347 bonds (distance) P-C4' energy: -16.807 flat angles C4'-P-C4' energy: -22.130 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -18.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -174.262252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.262252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.262252 (E_RNA) where: Base-Base interactions energy: -95.079 where: short stacking energy: -43.233 Base-Backbone interact. energy: -0.119 local terms energy: -79.063496 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -18.982 flat angles P-C4'-P energy: -8.307 tors. eta vs tors. theta energy: -6.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -123.645867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.645867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.645867 (E_RNA) where: Base-Base interactions energy: -45.086 where: short stacking energy: -43.407 Base-Backbone interact. energy: -0.300 local terms energy: -78.259516 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -21.244 flat angles P-C4'-P energy: -12.458 tors. eta vs tors. theta energy: -4.269 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: 2 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -139.953235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.953235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.953235 (E_RNA) where: Base-Base interactions energy: -63.982 where: short stacking energy: -42.742 Base-Backbone interact. energy: -0.834 local terms energy: -75.137168 where: bonds (distance) C4'-P energy: -13.643 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -18.064 flat angles P-C4'-P energy: -15.158 tors. eta vs tors. theta energy: -5.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -108.813328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.813328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.813328 (E_RNA) where: Base-Base interactions energy: -41.620 where: short stacking energy: -40.462 Base-Backbone interact. energy: -0.423 local terms energy: -66.770153 where: bonds (distance) C4'-P energy: -17.014 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -12.955 flat angles P-C4'-P energy: -11.837 tors. eta vs tors. theta energy: -0.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -388.528205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.528205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.528205 (E_RNA) where: Base-Base interactions energy: -263.975 where: short stacking energy: -118.701 Base-Backbone interact. energy: -0.002 local terms energy: -124.550284 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -33.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -384.755566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.755566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.755566 (E_RNA) where: Base-Base interactions energy: -258.981 where: short stacking energy: -117.093 Base-Backbone interact. energy: -0.587 local terms energy: -125.186946 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -23.631 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -37.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -345.998026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.998026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.998026 (E_RNA) where: Base-Base interactions energy: -235.197 where: short stacking energy: -100.082 Base-Backbone interact. energy: -0.060 local terms energy: -110.741609 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -20.560 flat angles C4'-P-C4' energy: -20.923 flat angles P-C4'-P energy: -12.555 tors. eta vs tors. theta energy: -31.007 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: 5 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -326.691015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.691015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.691015 (E_RNA) where: Base-Base interactions energy: -212.522 where: short stacking energy: -98.819 Base-Backbone interact. energy: -0.233 local terms energy: -113.936023 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -25.804 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -27.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -324.500243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.500243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.500243 (E_RNA) where: Base-Base interactions energy: -218.276 where: short stacking energy: -90.729 Base-Backbone interact. energy: -0.207 local terms energy: -106.017417 where: bonds (distance) C4'-P energy: -18.698 bonds (distance) P-C4' energy: -17.430 flat angles C4'-P-C4' energy: -24.604 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -27.410 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: 155 Temperature: 1.150000 Total energy: -269.065214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.065214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.065214 (E_RNA) where: Base-Base interactions energy: -166.469 where: short stacking energy: -84.709 Base-Backbone interact. energy: -0.282 local terms energy: -102.313770 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -20.595 flat angles P-C4'-P energy: -13.156 tors. eta vs tors. theta energy: -27.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -176.513908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.513908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.513908 (E_RNA) where: Base-Base interactions energy: -101.577 where: short stacking energy: -39.566 Base-Backbone interact. energy: 1.025 local terms energy: -75.961946 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -19.446 flat angles P-C4'-P energy: -12.118 tors. eta vs tors. theta energy: -0.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -141.684806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.684806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.684806 (E_RNA) where: Base-Base interactions energy: -72.213 where: short stacking energy: -48.572 Base-Backbone interact. energy: -0.184 local terms energy: -69.288155 where: bonds (distance) C4'-P energy: -15.890 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -21.423 flat angles P-C4'-P energy: -5.841 tors. eta vs tors. theta energy: -4.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -119.251879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.251879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.251879 (E_RNA) where: Base-Base interactions energy: -39.565 where: short stacking energy: -39.565 Base-Backbone interact. energy: -0.318 local terms energy: -79.369281 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -15.132 flat angles P-C4'-P energy: -12.094 tors. eta vs tors. theta energy: -6.062 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: 3 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -134.412309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.412309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.412309 (E_RNA) where: Base-Base interactions energy: -60.022 where: short stacking energy: -29.434 Base-Backbone interact. energy: -0.346 local terms energy: -74.044356 where: bonds (distance) C4'-P energy: -25.558 bonds (distance) P-C4' energy: -22.149 flat angles C4'-P-C4' energy: -17.180 flat angles P-C4'-P energy: -4.318 tors. eta vs tors. theta energy: -4.839 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: 10 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -395.016071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.016071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.016071 (E_RNA) where: Base-Base interactions energy: -268.273 where: short stacking energy: -120.470 Base-Backbone interact. energy: -0.597 local terms energy: -126.145521 where: bonds (distance) C4'-P energy: -19.766 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -38.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -382.876481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.876481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.876481 (E_RNA) where: Base-Base interactions energy: -267.894 where: short stacking energy: -120.094 Base-Backbone interact. energy: -0.008 local terms energy: -114.974949 where: bonds (distance) C4'-P energy: -19.112 bonds (distance) P-C4' energy: -17.263 flat angles C4'-P-C4' energy: -23.597 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -37.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -344.155958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.155958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.155958 (E_RNA) where: Base-Base interactions energy: -237.720 where: short stacking energy: -89.106 Base-Backbone interact. energy: -0.237 local terms energy: -106.199235 where: bonds (distance) C4'-P energy: -21.774 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -20.690 flat angles P-C4'-P energy: -14.572 tors. eta vs tors. theta energy: -24.741 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: 4, replica: 5 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -322.864370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.864370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.864370 (E_RNA) where: Base-Base interactions energy: -217.386 where: short stacking energy: -92.128 Base-Backbone interact. energy: -0.019 local terms energy: -105.459411 where: bonds (distance) C4'-P energy: -15.118 bonds (distance) P-C4' energy: -23.307 flat angles C4'-P-C4' energy: -24.937 flat angles P-C4'-P energy: -13.666 tors. eta vs tors. theta energy: -28.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -332.365403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.365403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.365403 (E_RNA) where: Base-Base interactions energy: -222.390 where: short stacking energy: -96.205 Base-Backbone interact. energy: -0.926 local terms energy: -109.049374 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -25.752 flat angles P-C4'-P energy: -12.038 tors. eta vs tors. theta energy: -28.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -265.333474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.333474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.333474 (E_RNA) where: Base-Base interactions energy: -180.015 where: short stacking energy: -78.806 Base-Backbone interact. energy: 0.507 local terms energy: -85.825557 where: bonds (distance) C4'-P energy: -17.479 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -11.040 flat angles P-C4'-P energy: -13.669 tors. eta vs tors. theta energy: -20.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -139.322803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.322803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.322803 (E_RNA) where: Base-Base interactions energy: -57.093 where: short stacking energy: -52.412 Base-Backbone interact. energy: -0.297 local terms energy: -81.933551 where: bonds (distance) C4'-P energy: -20.664 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -19.944 flat angles P-C4'-P energy: -11.534 tors. eta vs tors. theta energy: -9.133 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: 6 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -152.786530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.786530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.786530 (E_RNA) where: Base-Base interactions energy: -78.294 where: short stacking energy: -29.428 Base-Backbone interact. energy: -1.013 local terms energy: -73.479020 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -21.607 flat angles C4'-P-C4' energy: -21.649 flat angles P-C4'-P energy: -6.022 tors. eta vs tors. theta energy: -4.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -117.886914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.886914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.886914 (E_RNA) where: Base-Base interactions energy: -41.037 where: short stacking energy: -40.699 Base-Backbone interact. energy: 1.063 local terms energy: -77.912624 where: bonds (distance) C4'-P energy: -23.794 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -12.918 flat angles P-C4'-P energy: -10.437 tors. eta vs tors. theta energy: -6.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -109.314307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.314307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.314307 (E_RNA) where: Base-Base interactions energy: -32.271 where: short stacking energy: -29.344 Base-Backbone interact. energy: 0.384 local terms energy: -77.426512 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -14.942 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: 2.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -393.107263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.107263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.107263 (E_RNA) where: Base-Base interactions energy: -271.407 where: short stacking energy: -122.577 Base-Backbone interact. energy: -0.792 local terms energy: -120.908032 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -19.052 flat angles C4'-P-C4' energy: -22.991 flat angles P-C4'-P energy: -19.115 tors. eta vs tors. theta energy: -36.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -389.432898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.432898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.432898 (E_RNA) where: Base-Base interactions energy: -260.986 where: short stacking energy: -118.530 Base-Backbone interact. energy: -0.006 local terms energy: -128.441884 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -38.513 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: 8 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -342.024864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.024864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.024864 (E_RNA) where: Base-Base interactions energy: -235.111 where: short stacking energy: -94.124 Base-Backbone interact. energy: 0.595 local terms energy: -107.508990 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -23.580 flat angles P-C4'-P energy: -14.345 tors. eta vs tors. theta energy: -28.143 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: 5 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -335.196866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.196866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.196866 (E_RNA) where: Base-Base interactions energy: -224.624 where: short stacking energy: -86.555 Base-Backbone interact. energy: -0.489 local terms energy: -110.083994 where: bonds (distance) C4'-P energy: -18.755 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -18.411 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -29.756 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: 9 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -344.107103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.107103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.107103 (E_RNA) where: Base-Base interactions energy: -233.412 where: short stacking energy: -108.473 Base-Backbone interact. energy: -0.513 local terms energy: -110.182383 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -17.661 flat angles C4'-P-C4' energy: -23.550 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -30.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -249.438830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.438830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.438830 (E_RNA) where: Base-Base interactions energy: -159.356 where: short stacking energy: -89.130 Base-Backbone interact. energy: -0.884 local terms energy: -89.198937 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -7.218 flat angles C4'-P-C4' energy: -19.923 flat angles P-C4'-P energy: -16.088 tors. eta vs tors. theta energy: -20.063 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: 2 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -131.784618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.784618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.784618 (E_RNA) where: Base-Base interactions energy: -56.551 where: short stacking energy: -36.515 Base-Backbone interact. energy: 0.577 local terms energy: -75.809980 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -21.519 flat angles P-C4'-P energy: -9.876 tors. eta vs tors. theta energy: -0.958 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: 8, replica: 6 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -122.805187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.805187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.805187 (E_RNA) where: Base-Base interactions energy: -54.449 where: short stacking energy: -34.458 Base-Backbone interact. energy: -0.413 local terms energy: -67.943265 where: bonds (distance) C4'-P energy: -15.518 bonds (distance) P-C4' energy: -14.483 flat angles C4'-P-C4' energy: -16.912 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -5.739 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: 9, replica: 3 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -118.488508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.488508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.488508 (E_RNA) where: Base-Base interactions energy: -46.064 where: short stacking energy: -38.866 Base-Backbone interact. energy: -0.315 local terms energy: -72.109112 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -16.041 flat angles C4'-P-C4' energy: -18.725 flat angles P-C4'-P energy: -14.960 tors. eta vs tors. theta energy: -1.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -125.945746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.945746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.945746 (E_RNA) where: Base-Base interactions energy: -53.189 where: short stacking energy: -48.956 Base-Backbone interact. energy: -0.137 local terms energy: -72.618946 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -16.669 flat angles C4'-P-C4' energy: -20.411 flat angles P-C4'-P energy: -6.233 tors. eta vs tors. theta energy: -8.806 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: 1, replica: 7 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -392.080339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.080339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.080339 (E_RNA) where: Base-Base interactions energy: -269.034 where: short stacking energy: -121.087 Base-Backbone interact. energy: -0.005 local terms energy: -123.041661 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -24.552 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -38.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -388.484521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.484521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.484521 (E_RNA) where: Base-Base interactions energy: -266.715 where: short stacking energy: -120.648 Base-Backbone interact. energy: -0.034 local terms energy: -121.734716 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -21.559 flat angles C4'-P-C4' energy: -25.359 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -35.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -340.955603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.955603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.955603 (E_RNA) where: Base-Base interactions energy: -227.180 where: short stacking energy: -95.122 Base-Backbone interact. energy: -0.084 local terms energy: -113.692186 where: bonds (distance) C4'-P energy: -18.552 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -26.035 flat angles P-C4'-P energy: -17.276 tors. eta vs tors. theta energy: -30.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -348.388973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.388973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.388973 (E_RNA) where: Base-Base interactions energy: -233.847 where: short stacking energy: -96.589 Base-Backbone interact. energy: -0.309 local terms energy: -114.233088 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -19.821 flat angles C4'-P-C4' energy: -22.696 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -30.332 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: 5, replica: 9 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -345.974732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.974732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.974732 (E_RNA) where: Base-Base interactions energy: -233.130 where: short stacking energy: -103.395 Base-Backbone interact. energy: -0.741 local terms energy: -112.103820 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -19.096 flat angles C4'-P-C4' energy: -23.574 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -30.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -251.765636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.765636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.765636 (E_RNA) where: Base-Base interactions energy: -163.926 where: short stacking energy: -78.308 Base-Backbone interact. energy: 0.878 local terms energy: -88.716971 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -21.493 flat angles C4'-P-C4' energy: -16.757 flat angles P-C4'-P energy: -12.775 tors. eta vs tors. theta energy: -14.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -131.954600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.954600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.954600 (E_RNA) where: Base-Base interactions energy: -41.141 where: short stacking energy: -41.141 Base-Backbone interact. energy: -0.056 local terms energy: -90.756644 where: bonds (distance) C4'-P energy: -20.568 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -22.119 flat angles P-C4'-P energy: -15.197 tors. eta vs tors. theta energy: -9.451 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: 8, replica: 6 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -125.837171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.837171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.837171 (E_RNA) where: Base-Base interactions energy: -49.243 where: short stacking energy: -47.742 Base-Backbone interact. energy: -0.097 local terms energy: -76.497179 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -20.034 flat angles C4'-P-C4' energy: -12.615 flat angles P-C4'-P energy: -11.912 tors. eta vs tors. theta energy: -9.909 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: 1 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -126.182112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.182112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.182112 (E_RNA) where: Base-Base interactions energy: -48.829 where: short stacking energy: -47.704 Base-Backbone interact. energy: -0.118 local terms energy: -77.235230 where: bonds (distance) C4'-P energy: -20.021 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -17.211 flat angles P-C4'-P energy: -13.409 tors. eta vs tors. theta energy: -0.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -109.525521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.525521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.525521 (E_RNA) where: Base-Base interactions energy: -39.815 where: short stacking energy: -30.371 Base-Backbone interact. energy: -0.205 local terms energy: -69.505347 where: bonds (distance) C4'-P energy: -20.316 bonds (distance) P-C4' energy: -16.884 flat angles C4'-P-C4' energy: -17.483 flat angles P-C4'-P energy: -9.666 tors. eta vs tors. theta energy: -5.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -381.106883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.106883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.106883 (E_RNA) where: Base-Base interactions energy: -256.000 where: short stacking energy: -125.915 Base-Backbone interact. energy: -0.641 local terms energy: -124.465158 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -36.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -354.430186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.430186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.430186 (E_RNA) where: Base-Base interactions energy: -234.441 where: short stacking energy: -99.106 Base-Backbone interact. energy: -0.003 local terms energy: -119.986193 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -26.640 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -35.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -377.569988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.569988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.569988 (E_RNA) where: Base-Base interactions energy: -255.917 where: short stacking energy: -117.829 Base-Backbone interact. energy: 0.313 local terms energy: -121.965508 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -20.453 flat angles C4'-P-C4' energy: -23.519 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -35.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -340.742609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.742609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.742609 (E_RNA) where: Base-Base interactions energy: -227.454 where: short stacking energy: -100.717 Base-Backbone interact. energy: -0.034 local terms energy: -113.255345 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -22.694 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -27.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -311.054931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.054931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.054931 (E_RNA) where: Base-Base interactions energy: -206.639 where: short stacking energy: -93.252 Base-Backbone interact. energy: -0.003 local terms energy: -104.413105 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -16.331 flat angles C4'-P-C4' energy: -18.317 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: -29.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -266.930224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.930224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.930224 (E_RNA) where: Base-Base interactions energy: -171.904 where: short stacking energy: -85.470 Base-Backbone interact. energy: -0.367 local terms energy: -94.658808 where: bonds (distance) C4'-P energy: -15.557 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -20.145 flat angles P-C4'-P energy: -12.300 tors. eta vs tors. theta energy: -22.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -140.831857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.831857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.831857 (E_RNA) where: Base-Base interactions energy: -70.704 where: short stacking energy: -45.949 Base-Backbone interact. energy: -0.910 local terms energy: -69.217852 where: bonds (distance) C4'-P energy: -13.702 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -19.962 flat angles P-C4'-P energy: -9.495 tors. eta vs tors. theta energy: -2.315 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: 1 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -127.418233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.418233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.418233 (E_RNA) where: Base-Base interactions energy: -41.322 where: short stacking energy: -39.006 Base-Backbone interact. energy: -0.248 local terms energy: -85.848293 where: bonds (distance) C4'-P energy: -14.829 bonds (distance) P-C4' energy: -20.889 flat angles C4'-P-C4' energy: -24.149 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -8.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -104.350287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.350287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.350287 (E_RNA) where: Base-Base interactions energy: -33.243 where: short stacking energy: -33.243 Base-Backbone interact. energy: -0.245 local terms energy: -70.862116 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -10.961 flat angles C4'-P-C4' energy: -18.594 flat angles P-C4'-P energy: -14.766 tors. eta vs tors. theta energy: -4.202 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: 159 Temperature: 1.350000 Total energy: -115.518502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.518502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.518502 (E_RNA) where: Base-Base interactions energy: -39.512 where: short stacking energy: -33.499 Base-Backbone interact. energy: -0.706 local terms energy: -75.301409 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -19.697 flat angles P-C4'-P energy: -13.416 tors. eta vs tors. theta energy: 6.829 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: 160 Temperature: 0.900000 Total energy: -391.839213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.839213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.839213 (E_RNA) where: Base-Base interactions energy: -265.216 where: short stacking energy: -121.059 Base-Backbone interact. energy: -0.291 local terms energy: -126.331788 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -21.140 flat angles C4'-P-C4' energy: -26.308 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -37.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -354.979332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.979332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.979332 (E_RNA) where: Base-Base interactions energy: -237.851 where: short stacking energy: -98.423 Base-Backbone interact. energy: -0.025 local terms energy: -117.103927 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -17.327 flat angles C4'-P-C4' energy: -17.543 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -35.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -373.026725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.026725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.026725 (E_RNA) where: Base-Base interactions energy: -252.061 where: short stacking energy: -113.232 Base-Backbone interact. energy: -0.527 local terms energy: -120.438738 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -22.705 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -29.994 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: 9 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -341.201915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.201915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.201915 (E_RNA) where: Base-Base interactions energy: -225.741 where: short stacking energy: -105.476 Base-Backbone interact. energy: -0.098 local terms energy: -115.362948 where: bonds (distance) C4'-P energy: -17.063 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -32.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -289.676613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.676613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.676613 (E_RNA) where: Base-Base interactions energy: -190.057 where: short stacking energy: -82.945 Base-Backbone interact. energy: -0.643 local terms energy: -98.976719 where: bonds (distance) C4'-P energy: -19.394 bonds (distance) P-C4' energy: -18.751 flat angles C4'-P-C4' energy: -21.162 flat angles P-C4'-P energy: -13.443 tors. eta vs tors. theta energy: -26.226 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: 8 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -324.122962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.122962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.122962 (E_RNA) where: Base-Base interactions energy: -226.177 where: short stacking energy: -98.387 Base-Backbone interact. energy: -0.334 local terms energy: -97.612923 where: bonds (distance) C4'-P energy: -13.488 bonds (distance) P-C4' energy: -21.193 flat angles C4'-P-C4' energy: -18.000 flat angles P-C4'-P energy: -13.476 tors. eta vs tors. theta energy: -31.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -137.091020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.091020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.091020 (E_RNA) where: Base-Base interactions energy: -58.365 where: short stacking energy: -49.336 Base-Backbone interact. energy: 2.055 local terms energy: -80.781588 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -12.684 flat angles P-C4'-P energy: -9.849 tors. eta vs tors. theta energy: -5.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -141.297363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.297363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.297363 (E_RNA) where: Base-Base interactions energy: -75.712 where: short stacking energy: -41.607 Base-Backbone interact. energy: -0.027 local terms energy: -65.558630 where: bonds (distance) C4'-P energy: -7.258 bonds (distance) P-C4' energy: -19.748 flat angles C4'-P-C4' energy: -14.717 flat angles P-C4'-P energy: -15.186 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: 9, replica: 3 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -106.023646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.023646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.023646 (E_RNA) where: Base-Base interactions energy: -30.609 where: short stacking energy: -30.609 Base-Backbone interact. energy: -0.163 local terms energy: -75.251382 where: bonds (distance) C4'-P energy: -18.828 bonds (distance) P-C4' energy: -23.739 flat angles C4'-P-C4' energy: -18.345 flat angles P-C4'-P energy: -15.000 tors. eta vs tors. theta energy: 0.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -112.737298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.737298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.737298 (E_RNA) where: Base-Base interactions energy: -45.031 where: short stacking energy: -39.057 Base-Backbone interact. energy: -0.335 local terms energy: -67.370931 where: bonds (distance) C4'-P energy: -23.422 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -14.805 flat angles P-C4'-P energy: -6.573 tors. eta vs tors. theta energy: -1.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -391.300810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.300810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.300810 (E_RNA) where: Base-Base interactions energy: -262.943 where: short stacking energy: -122.159 Base-Backbone interact. energy: -0.878 local terms energy: -127.480149 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -19.915 flat angles C4'-P-C4' energy: -27.580 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -39.168 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: 10 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -405.944434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.944434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.944434 (E_RNA) where: Base-Base interactions energy: -276.839 where: short stacking energy: -125.615 Base-Backbone interact. energy: -0.002 local terms energy: -129.103481 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -22.984 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -39.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -343.865027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.865027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.865027 (E_RNA) where: Base-Base interactions energy: -231.662 where: short stacking energy: -96.597 Base-Backbone interact. energy: -0.457 local terms energy: -111.746444 where: bonds (distance) C4'-P energy: -19.423 bonds (distance) P-C4' energy: -16.482 flat angles C4'-P-C4' energy: -23.634 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: -35.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -332.683289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.683289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.683289 (E_RNA) where: Base-Base interactions energy: -222.445 where: short stacking energy: -96.632 Base-Backbone interact. energy: -1.181 local terms energy: -109.057703 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -19.840 flat angles C4'-P-C4' energy: -24.163 flat angles P-C4'-P energy: -13.640 tors. eta vs tors. theta energy: -32.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -296.933972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.933972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.933972 (E_RNA) where: Base-Base interactions energy: -188.366 where: short stacking energy: -92.275 Base-Backbone interact. energy: -0.591 local terms energy: -107.976378 where: bonds (distance) C4'-P energy: -19.269 bonds (distance) P-C4' energy: -21.501 flat angles C4'-P-C4' energy: -21.923 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -27.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -337.532016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.532016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.532016 (E_RNA) where: Base-Base interactions energy: -224.678 where: short stacking energy: -102.867 Base-Backbone interact. energy: -0.136 local terms energy: -112.717752 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -22.861 flat angles C4'-P-C4' energy: -24.560 flat angles P-C4'-P energy: -10.817 tors. eta vs tors. theta energy: -30.343 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: 2 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -168.533873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.533873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.533873 (E_RNA) where: Base-Base interactions energy: -96.117 where: short stacking energy: -52.977 Base-Backbone interact. energy: 1.047 local terms energy: -73.463149 where: bonds (distance) C4'-P energy: -18.898 bonds (distance) P-C4' energy: -15.753 flat angles C4'-P-C4' energy: -17.839 flat angles P-C4'-P energy: -12.543 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: 8, replica: 3 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -182.174393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.174393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.174393 (E_RNA) where: Base-Base interactions energy: -91.259 where: short stacking energy: -36.819 Base-Backbone interact. energy: -0.278 local terms energy: -90.636930 where: bonds (distance) C4'-P energy: -22.299 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -19.895 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -6.350 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: 1 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -104.536994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.536994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.536994 (E_RNA) where: Base-Base interactions energy: -44.314 where: short stacking energy: -28.522 Base-Backbone interact. energy: 1.122 local terms energy: -61.345201 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -17.435 flat angles C4'-P-C4' energy: -16.138 flat angles P-C4'-P energy: -10.329 tors. eta vs tors. theta energy: 4.663 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: 6 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -110.284770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.284770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.284770 (E_RNA) where: Base-Base interactions energy: -37.107 where: short stacking energy: -22.133 Base-Backbone interact. energy: 2.131 local terms energy: -75.308635 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -20.581 flat angles P-C4'-P energy: -10.958 tors. eta vs tors. theta energy: 1.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -392.973569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.973569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.973569 (E_RNA) where: Base-Base interactions energy: -270.334 where: short stacking energy: -111.791 Base-Backbone interact. energy: -0.156 local terms energy: -122.483260 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -25.359 flat angles P-C4'-P energy: -15.071 tors. eta vs tors. theta energy: -38.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -390.218223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.218223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.218223 (E_RNA) where: Base-Base interactions energy: -264.199 where: short stacking energy: -123.286 Base-Backbone interact. energy: -0.264 local terms energy: -125.755020 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -20.957 flat angles C4'-P-C4' energy: -25.194 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -38.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -347.079176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.079176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.079176 (E_RNA) where: Base-Base interactions energy: -227.787 where: short stacking energy: -110.035 Base-Backbone interact. energy: -0.008 local terms energy: -119.283314 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -22.203 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -32.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -340.536438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.536438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.536438 (E_RNA) where: Base-Base interactions energy: -242.645 where: short stacking energy: -106.155 Base-Backbone interact. energy: 1.312 local terms energy: -99.203851 where: bonds (distance) C4'-P energy: -16.550 bonds (distance) P-C4' energy: -18.516 flat angles C4'-P-C4' energy: -25.235 flat angles P-C4'-P energy: -11.653 tors. eta vs tors. theta energy: -27.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -325.737610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.737610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.737610 (E_RNA) where: Base-Base interactions energy: -214.667 where: short stacking energy: -90.475 Base-Backbone interact. energy: -0.340 local terms energy: -110.730872 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -24.317 flat angles P-C4'-P energy: -12.242 tors. eta vs tors. theta energy: -26.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -281.355219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.355219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.355219 (E_RNA) where: Base-Base interactions energy: -179.044 where: short stacking energy: -76.824 Base-Backbone interact. energy: -0.036 local terms energy: -102.274663 where: bonds (distance) C4'-P energy: -14.364 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -23.292 flat angles P-C4'-P energy: -15.953 tors. eta vs tors. theta energy: -24.592 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: 7, replica: 3 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -192.849420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.849420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.849420 (E_RNA) where: Base-Base interactions energy: -110.062 where: short stacking energy: -50.339 Base-Backbone interact. energy: -0.157 local terms energy: -82.630238 where: bonds (distance) C4'-P energy: -22.303 bonds (distance) P-C4' energy: -21.297 flat angles C4'-P-C4' energy: -11.763 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -12.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -113.300324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.300324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.300324 (E_RNA) where: Base-Base interactions energy: -45.146 where: short stacking energy: -32.612 Base-Backbone interact. energy: -0.175 local terms energy: -67.978826 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -11.982 flat angles P-C4'-P energy: -13.144 tors. eta vs tors. theta energy: -3.620 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: 6 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -123.715423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.715423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.715423 (E_RNA) where: Base-Base interactions energy: -46.080 where: short stacking energy: -46.080 Base-Backbone interact. energy: -0.207 local terms energy: -77.427836 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -18.979 flat angles C4'-P-C4' energy: -15.718 flat angles P-C4'-P energy: -10.500 tors. eta vs tors. theta energy: -11.466 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: 1 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -106.011912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.011912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.011912 (E_RNA) where: Base-Base interactions energy: -36.151 where: short stacking energy: -34.603 Base-Backbone interact. energy: 0.315 local terms energy: -70.175907 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -18.699 flat angles P-C4'-P energy: -10.303 tors. eta vs tors. theta energy: 2.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -391.746792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.746792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.746792 (E_RNA) where: Base-Base interactions energy: -266.410 where: short stacking energy: -119.587 Base-Backbone interact. energy: -0.013 local terms energy: -125.324008 where: bonds (distance) C4'-P energy: -21.752 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -23.239 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -35.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -380.597533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.597533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.597533 (E_RNA) where: Base-Base interactions energy: -259.224 where: short stacking energy: -115.091 Base-Backbone interact. energy: -0.005 local terms energy: -121.369039 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -21.994 flat angles C4'-P-C4' energy: -24.947 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -30.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -343.320674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.320674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.320674 (E_RNA) where: Base-Base interactions energy: -232.644 where: short stacking energy: -99.589 Base-Backbone interact. energy: 1.728 local terms energy: -112.404855 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -21.977 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -26.285 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: 9 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -342.354888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.354888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.354888 (E_RNA) where: Base-Base interactions energy: -229.118 where: short stacking energy: -104.207 Base-Backbone interact. energy: -0.378 local terms energy: -112.858792 where: bonds (distance) C4'-P energy: -19.186 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -20.219 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -31.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -325.743152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.743152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.743152 (E_RNA) where: Base-Base interactions energy: -216.370 where: short stacking energy: -90.971 Base-Backbone interact. energy: -0.349 local terms energy: -109.023823 where: bonds (distance) C4'-P energy: -19.024 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -22.339 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -24.839 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: 4 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -278.437695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.437695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.437695 (E_RNA) where: Base-Base interactions energy: -175.148 where: short stacking energy: -82.025 Base-Backbone interact. energy: 0.265 local terms energy: -103.554955 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -18.573 flat angles C4'-P-C4' energy: -19.414 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -26.020 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: 3 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -198.556445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.556445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.556445 (E_RNA) where: Base-Base interactions energy: -113.528 where: short stacking energy: -62.096 Base-Backbone interact. energy: -0.257 local terms energy: -84.771284 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -20.823 flat angles P-C4'-P energy: -14.762 tors. eta vs tors. theta energy: -7.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -125.155093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.155093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.155093 (E_RNA) where: Base-Base interactions energy: -56.195 where: short stacking energy: -52.844 Base-Backbone interact. energy: 2.270 local terms energy: -71.230410 where: bonds (distance) C4'-P energy: -15.221 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -15.805 flat angles P-C4'-P energy: -10.945 tors. eta vs tors. theta energy: -7.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -110.638627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.638627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.638627 (E_RNA) where: Base-Base interactions energy: -35.412 where: short stacking energy: -31.244 Base-Backbone interact. energy: -0.571 local terms energy: -74.655676 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -19.282 flat angles P-C4'-P energy: -11.713 tors. eta vs tors. theta energy: 2.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -99.127666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.127666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.127666 (E_RNA) where: Base-Base interactions energy: -34.936 where: short stacking energy: -27.106 Base-Backbone interact. energy: -0.397 local terms energy: -63.794559 where: bonds (distance) C4'-P energy: -18.268 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -15.287 flat angles P-C4'-P energy: -9.734 tors. eta vs tors. theta energy: 5.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -387.191378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.191378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.191378 (E_RNA) where: Base-Base interactions energy: -268.259 where: short stacking energy: -121.135 Base-Backbone interact. energy: -0.504 local terms energy: -118.428936 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -20.297 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: -35.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -391.500917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.500917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.500917 (E_RNA) where: Base-Base interactions energy: -264.793 where: short stacking energy: -115.312 Base-Backbone interact. energy: 0.185 local terms energy: -126.893488 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -26.092 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -37.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -343.680062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.680062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.680062 (E_RNA) where: Base-Base interactions energy: -232.433 where: short stacking energy: -100.677 Base-Backbone interact. energy: 0.779 local terms energy: -112.026016 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -20.133 flat angles C4'-P-C4' energy: -23.924 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -28.529 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: 9 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -341.164550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.164550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.164550 (E_RNA) where: Base-Base interactions energy: -225.545 where: short stacking energy: -104.484 Base-Backbone interact. energy: -1.058 local terms energy: -114.561047 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -24.856 flat angles P-C4'-P energy: -17.190 tors. eta vs tors. theta energy: -28.624 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: 5, replica: 8 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -325.211301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.211301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.211301 (E_RNA) where: Base-Base interactions energy: -214.474 where: short stacking energy: -94.675 Base-Backbone interact. energy: -0.702 local terms energy: -110.035608 where: bonds (distance) C4'-P energy: -12.785 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -25.480 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -29.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -259.513368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.513368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.513368 (E_RNA) where: Base-Base interactions energy: -166.618 where: short stacking energy: -77.773 Base-Backbone interact. energy: 0.293 local terms energy: -93.188466 where: bonds (distance) C4'-P energy: -22.216 bonds (distance) P-C4' energy: -16.723 flat angles C4'-P-C4' energy: -20.373 flat angles P-C4'-P energy: -9.671 tors. eta vs tors. theta energy: -24.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -189.924012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.924012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.924012 (E_RNA) where: Base-Base interactions energy: -107.009 where: short stacking energy: -55.027 Base-Backbone interact. energy: 0.396 local terms energy: -83.311353 where: bonds (distance) C4'-P energy: -17.349 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -19.118 flat angles P-C4'-P energy: -12.839 tors. eta vs tors. theta energy: -11.565 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: 6 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -116.186296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.186296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.186296 (E_RNA) where: Base-Base interactions energy: -55.458 where: short stacking energy: -39.015 Base-Backbone interact. energy: -0.509 local terms energy: -60.219358 where: bonds (distance) C4'-P energy: -18.284 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -14.149 flat angles P-C4'-P energy: -12.399 tors. eta vs tors. theta energy: 4.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -106.247843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.247843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.247843 (E_RNA) where: Base-Base interactions energy: -40.595 where: short stacking energy: -37.827 Base-Backbone interact. energy: 0.691 local terms energy: -66.344336 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -15.108 flat angles C4'-P-C4' energy: -20.290 flat angles P-C4'-P energy: -8.111 tors. eta vs tors. theta energy: -0.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -119.828415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.828415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.828415 (E_RNA) where: Base-Base interactions energy: -44.635 where: short stacking energy: -43.002 Base-Backbone interact. energy: -0.770 local terms energy: -74.423205 where: bonds (distance) C4'-P energy: -18.627 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -15.511 flat angles P-C4'-P energy: -7.519 tors. eta vs tors. theta energy: -7.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -377.236749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.236749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.236749 (E_RNA) where: Base-Base interactions energy: -254.633 where: short stacking energy: -118.658 Base-Backbone interact. energy: -0.213 local terms energy: -122.391340 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -25.256 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -35.638 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: 10 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -386.856519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.856519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.856519 (E_RNA) where: Base-Base interactions energy: -258.535 where: short stacking energy: -117.315 Base-Backbone interact. energy: -1.010 local terms energy: -127.311175 where: bonds (distance) C4'-P energy: -20.321 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -24.245 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -36.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -341.344403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.344403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.344403 (E_RNA) where: Base-Base interactions energy: -236.571 where: short stacking energy: -95.408 Base-Backbone interact. energy: -0.075 local terms energy: -104.698757 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -15.165 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -28.616 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: 4, replica: 8 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -322.898883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.898883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.898883 (E_RNA) where: Base-Base interactions energy: -220.548 where: short stacking energy: -92.445 Base-Backbone interact. energy: -0.117 local terms energy: -102.233507 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -17.542 flat angles C4'-P-C4' energy: -23.062 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: -23.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -326.373848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.373848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.373848 (E_RNA) where: Base-Base interactions energy: -217.584 where: short stacking energy: -92.355 Base-Backbone interact. energy: -0.554 local terms energy: -108.235443 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -22.237 flat angles P-C4'-P energy: -15.969 tors. eta vs tors. theta energy: -25.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -262.427955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.427955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.427955 (E_RNA) where: Base-Base interactions energy: -165.749 where: short stacking energy: -80.076 Base-Backbone interact. energy: -0.793 local terms energy: -95.885974 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -14.668 flat angles P-C4'-P energy: -9.379 tors. eta vs tors. theta energy: -24.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -210.661058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.661058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.661058 (E_RNA) where: Base-Base interactions energy: -119.154 where: short stacking energy: -57.783 Base-Backbone interact. energy: 0.291 local terms energy: -91.798495 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -18.838 flat angles P-C4'-P energy: -11.836 tors. eta vs tors. theta energy: -12.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -122.462062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.462062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.462062 (E_RNA) where: Base-Base interactions energy: -49.602 where: short stacking energy: -45.533 Base-Backbone interact. energy: 0.954 local terms energy: -73.814240 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -15.821 flat angles P-C4'-P energy: -9.843 tors. eta vs tors. theta energy: -7.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -113.453644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.453644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.453644 (E_RNA) where: Base-Base interactions energy: -54.768 where: short stacking energy: -44.901 Base-Backbone interact. energy: 1.602 local terms energy: -60.288506 where: bonds (distance) C4'-P energy: -18.221 bonds (distance) P-C4' energy: -12.740 flat angles C4'-P-C4' energy: -19.682 flat angles P-C4'-P energy: -5.939 tors. eta vs tors. theta energy: -3.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -114.565971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.565971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.565971 (E_RNA) where: Base-Base interactions energy: -36.646 where: short stacking energy: -36.646 Base-Backbone interact. energy: -0.678 local terms energy: -77.241945 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -12.217 flat angles P-C4'-P energy: -15.724 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: 1, replica: 10 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -382.213808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.213808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.213808 (E_RNA) where: Base-Base interactions energy: -261.443 where: short stacking energy: -114.882 Base-Backbone interact. energy: -0.105 local terms energy: -120.665228 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -20.690 flat angles P-C4'-P energy: -15.097 tors. eta vs tors. theta energy: -35.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -390.405771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.405771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.405771 (E_RNA) where: Base-Base interactions energy: -256.619 where: short stacking energy: -118.366 Base-Backbone interact. energy: -0.082 local terms energy: -133.704882 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -34.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -337.107182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.107182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.107182 (E_RNA) where: Base-Base interactions energy: -223.323 where: short stacking energy: -92.945 Base-Backbone interact. energy: -0.400 local terms energy: -113.384562 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -20.597 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -25.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -330.467965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.467965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.467965 (E_RNA) where: Base-Base interactions energy: -224.588 where: short stacking energy: -88.758 Base-Backbone interact. energy: -0.098 local terms energy: -105.781542 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -22.932 flat angles P-C4'-P energy: -16.365 tors. eta vs tors. theta energy: -23.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -314.967379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.967379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.967379 (E_RNA) where: Base-Base interactions energy: -213.507 where: short stacking energy: -88.348 Base-Backbone interact. energy: -2.021 local terms energy: -99.439580 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -21.147 flat angles C4'-P-C4' energy: -19.598 flat angles P-C4'-P energy: -13.929 tors. eta vs tors. theta energy: -22.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -277.312686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.312686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.312686 (E_RNA) where: Base-Base interactions energy: -173.321 where: short stacking energy: -74.476 Base-Backbone interact. energy: -0.125 local terms energy: -103.866817 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -20.113 flat angles C4'-P-C4' energy: -23.462 flat angles P-C4'-P energy: -12.333 tors. eta vs tors. theta energy: -23.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -210.095115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.095115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.095115 (E_RNA) where: Base-Base interactions energy: -121.826 where: short stacking energy: -62.395 Base-Backbone interact. energy: -0.301 local terms energy: -87.968469 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -20.483 flat angles P-C4'-P energy: -11.318 tors. eta vs tors. theta energy: -11.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -119.382562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.382562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.382562 (E_RNA) where: Base-Base interactions energy: -43.764 where: short stacking energy: -41.390 Base-Backbone interact. energy: 0.094 local terms energy: -75.712598 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -12.250 flat angles P-C4'-P energy: -9.337 tors. eta vs tors. theta energy: -6.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -113.316209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.316209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.316209 (E_RNA) where: Base-Base interactions energy: -44.428 where: short stacking energy: -37.933 Base-Backbone interact. energy: 0.710 local terms energy: -69.598010 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -15.061 flat angles C4'-P-C4' energy: -17.695 flat angles P-C4'-P energy: -11.109 tors. eta vs tors. theta energy: -5.033 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: 6 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -105.106819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.106819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.106819 (E_RNA) where: Base-Base interactions energy: -26.285 where: short stacking energy: -26.285 Base-Backbone interact. energy: -0.121 local terms energy: -78.700371 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -14.439 flat angles P-C4'-P energy: -10.876 tors. eta vs tors. theta energy: -5.904 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: 1, replica: 10 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -396.685500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.685500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.685500 (E_RNA) where: Base-Base interactions energy: -270.018 where: short stacking energy: -125.096 Base-Backbone interact. energy: -1.145 local terms energy: -125.522004 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -25.759 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -37.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -388.809020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.809020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.809020 (E_RNA) where: Base-Base interactions energy: -259.995 where: short stacking energy: -118.195 Base-Backbone interact. energy: -0.044 local terms energy: -128.770212 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -36.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -327.168933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.168933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.168933 (E_RNA) where: Base-Base interactions energy: -221.307 where: short stacking energy: -86.431 Base-Backbone interact. energy: -0.260 local terms energy: -105.601990 where: bonds (distance) C4'-P energy: -17.759 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -24.558 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -24.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -331.052749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.052749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.052749 (E_RNA) where: Base-Base interactions energy: -229.771 where: short stacking energy: -97.973 Base-Backbone interact. energy: -0.047 local terms energy: -101.234934 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -13.973 flat angles P-C4'-P energy: -11.506 tors. eta vs tors. theta energy: -28.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -320.478870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.478870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.478870 (E_RNA) where: Base-Base interactions energy: -216.112 where: short stacking energy: -95.268 Base-Backbone interact. energy: -0.262 local terms energy: -104.104794 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -16.662 flat angles C4'-P-C4' energy: -23.217 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -22.095 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: 6, replica: 4 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -260.309135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.309135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.309135 (E_RNA) where: Base-Base interactions energy: -166.722 where: short stacking energy: -77.971 Base-Backbone interact. energy: -0.390 local terms energy: -93.197407 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -16.597 flat angles C4'-P-C4' energy: -24.058 flat angles P-C4'-P energy: -7.598 tors. eta vs tors. theta energy: -22.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -216.685592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.685592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.685592 (E_RNA) where: Base-Base interactions energy: -137.749 where: short stacking energy: -58.983 Base-Backbone interact. energy: -0.107 local terms energy: -78.829889 where: bonds (distance) C4'-P energy: -17.502 bonds (distance) P-C4' energy: -15.990 flat angles C4'-P-C4' energy: -15.277 flat angles P-C4'-P energy: -14.580 tors. eta vs tors. theta energy: -15.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -143.051268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.051268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.051268 (E_RNA) where: Base-Base interactions energy: -58.502 where: short stacking energy: -43.191 Base-Backbone interact. energy: -0.656 local terms energy: -83.893731 where: bonds (distance) C4'-P energy: -19.468 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -22.073 flat angles P-C4'-P energy: -12.685 tors. eta vs tors. theta energy: -10.017 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: 9, replica: 1 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -113.027931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.027931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.027931 (E_RNA) where: Base-Base interactions energy: -45.042 where: short stacking energy: -40.729 Base-Backbone interact. energy: -0.424 local terms energy: -67.562496 where: bonds (distance) C4'-P energy: -18.136 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -10.755 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: -2.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -106.691899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.691899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.691899 (E_RNA) where: Base-Base interactions energy: -40.808 where: short stacking energy: -28.934 Base-Backbone interact. energy: -0.177 local terms energy: -65.707100 where: bonds (distance) C4'-P energy: -15.266 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -16.832 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: 4.077 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: 1, replica: 10 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -394.301624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.301624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.301624 (E_RNA) where: Base-Base interactions energy: -268.792 where: short stacking energy: -122.294 Base-Backbone interact. energy: -0.295 local terms energy: -125.214614 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -36.141 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: 7 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -393.399618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.399618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.399618 (E_RNA) where: Base-Base interactions energy: -268.156 where: short stacking energy: -121.427 Base-Backbone interact. energy: -0.009 local terms energy: -125.234362 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -19.973 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -34.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -338.929264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.929264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.929264 (E_RNA) where: Base-Base interactions energy: -232.534 where: short stacking energy: -95.601 Base-Backbone interact. energy: -0.635 local terms energy: -105.760455 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -19.028 flat angles C4'-P-C4' energy: -22.841 flat angles P-C4'-P energy: -13.959 tors. eta vs tors. theta energy: -29.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -332.435911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.435911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.435911 (E_RNA) where: Base-Base interactions energy: -221.977 where: short stacking energy: -89.795 Base-Backbone interact. energy: -0.264 local terms energy: -110.195449 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -18.386 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -27.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -314.018655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.018655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.018655 (E_RNA) where: Base-Base interactions energy: -205.271 where: short stacking energy: -82.933 Base-Backbone interact. energy: 0.508 local terms energy: -109.255192 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -23.250 flat angles P-C4'-P energy: -15.704 tors. eta vs tors. theta energy: -21.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -254.995019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.995019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.995019 (E_RNA) where: Base-Base interactions energy: -160.998 where: short stacking energy: -75.226 Base-Backbone interact. energy: -0.958 local terms energy: -93.038577 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -18.456 flat angles C4'-P-C4' energy: -19.996 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: -17.683 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: 3 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -232.588797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.588797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.588797 (E_RNA) where: Base-Base interactions energy: -136.616 where: short stacking energy: -70.893 Base-Backbone interact. energy: -0.009 local terms energy: -95.963772 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -19.983 flat angles C4'-P-C4' energy: -23.434 flat angles P-C4'-P energy: -12.459 tors. eta vs tors. theta energy: -19.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -119.601742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.601742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.601742 (E_RNA) where: Base-Base interactions energy: -45.069 where: short stacking energy: -30.155 Base-Backbone interact. energy: 1.639 local terms energy: -76.171771 where: bonds (distance) C4'-P energy: -19.227 bonds (distance) P-C4' energy: -19.804 flat angles C4'-P-C4' energy: -21.171 flat angles P-C4'-P energy: -12.750 tors. eta vs tors. theta energy: -3.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -119.617819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.617819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.617819 (E_RNA) where: Base-Base interactions energy: -40.325 where: short stacking energy: -39.036 Base-Backbone interact. energy: 0.389 local terms energy: -79.682032 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -17.856 flat angles C4'-P-C4' energy: -21.028 flat angles P-C4'-P energy: -12.606 tors. eta vs tors. theta energy: -5.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -119.328991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.328991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.328991 (E_RNA) where: Base-Base interactions energy: -33.984 where: short stacking energy: -33.984 Base-Backbone interact. energy: -0.216 local terms energy: -85.129433 where: bonds (distance) C4'-P energy: -17.359 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -19.305 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -11.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -391.682910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.682910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.682910 (E_RNA) where: Base-Base interactions energy: -268.895 where: short stacking energy: -121.536 Base-Backbone interact. energy: -0.154 local terms energy: -122.633824 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -21.827 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -37.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -377.771136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.771136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.771136 (E_RNA) where: Base-Base interactions energy: -262.956 where: short stacking energy: -111.604 Base-Backbone interact. energy: -0.443 local terms energy: -114.372440 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -10.888 tors. eta vs tors. theta energy: -31.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -349.225611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.225611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.225611 (E_RNA) where: Base-Base interactions energy: -230.499 where: short stacking energy: -99.112 Base-Backbone interact. energy: -0.039 local terms energy: -118.687786 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -22.918 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -31.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -336.831549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.831549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.831549 (E_RNA) where: Base-Base interactions energy: -225.129 where: short stacking energy: -98.700 Base-Backbone interact. energy: -0.102 local terms energy: -111.601290 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -20.031 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -9.819 tors. eta vs tors. theta energy: -34.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -305.435571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.435571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.435571 (E_RNA) where: Base-Base interactions energy: -209.112 where: short stacking energy: -84.371 Base-Backbone interact. energy: -0.353 local terms energy: -95.969814 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -21.491 flat angles P-C4'-P energy: -13.518 tors. eta vs tors. theta energy: -19.150 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: 3 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -236.644982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.644982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.644982 (E_RNA) where: Base-Base interactions energy: -151.112 where: short stacking energy: -65.534 Base-Backbone interact. energy: -1.686 local terms energy: -83.847359 where: bonds (distance) C4'-P energy: -18.255 bonds (distance) P-C4' energy: -20.780 flat angles C4'-P-C4' energy: -11.644 flat angles P-C4'-P energy: -13.926 tors. eta vs tors. theta energy: -19.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -255.152737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.152737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.152737 (E_RNA) where: Base-Base interactions energy: -163.862 where: short stacking energy: -66.067 Base-Backbone interact. energy: -0.562 local terms energy: -90.729387 where: bonds (distance) C4'-P energy: -19.713 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -19.425 flat angles P-C4'-P energy: -13.204 tors. eta vs tors. theta energy: -16.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -126.384418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.384418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.384418 (E_RNA) where: Base-Base interactions energy: -64.545 where: short stacking energy: -40.395 Base-Backbone interact. energy: -0.222 local terms energy: -61.616855 where: bonds (distance) C4'-P energy: -14.385 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -8.578 flat angles P-C4'-P energy: -6.592 tors. eta vs tors. theta energy: -8.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -125.075608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.075608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.075608 (E_RNA) where: Base-Base interactions energy: -48.833 where: short stacking energy: -35.676 Base-Backbone interact. energy: 0.325 local terms energy: -76.567138 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -24.305 flat angles P-C4'-P energy: -6.247 tors. eta vs tors. theta energy: 3.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -98.443899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.443899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.443899 (E_RNA) where: Base-Base interactions energy: -44.153 where: short stacking energy: -32.247 Base-Backbone interact. energy: 0.166 local terms energy: -54.457023 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -12.246 flat angles P-C4'-P energy: -3.326 tors. eta vs tors. theta energy: 5.349 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: 1, replica: 7 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -392.444477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.444477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.444477 (E_RNA) where: Base-Base interactions energy: -274.439 where: short stacking energy: -122.354 Base-Backbone interact. energy: -0.001 local terms energy: -118.004536 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -17.920 flat angles C4'-P-C4' energy: -22.838 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -36.059 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: 10 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -387.434674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.434674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.434674 (E_RNA) where: Base-Base interactions energy: -264.513 where: short stacking energy: -120.614 Base-Backbone interact. energy: -1.316 local terms energy: -121.606192 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -22.224 flat angles C4'-P-C4' energy: -24.403 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -34.709 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: 3, replica: 5 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -329.886065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.886065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.886065 (E_RNA) where: Base-Base interactions energy: -217.837 where: short stacking energy: -97.841 Base-Backbone interact. energy: 0.029 local terms energy: -112.077630 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -22.062 flat angles C4'-P-C4' energy: -22.411 flat angles P-C4'-P energy: -17.347 tors. eta vs tors. theta energy: -29.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -325.182099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.182099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.182099 (E_RNA) where: Base-Base interactions energy: -220.408 where: short stacking energy: -93.765 Base-Backbone interact. energy: -0.333 local terms energy: -104.441270 where: bonds (distance) C4'-P energy: -18.129 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -19.781 flat angles P-C4'-P energy: -15.360 tors. eta vs tors. theta energy: -26.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -297.883967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.883967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.883967 (E_RNA) where: Base-Base interactions energy: -199.953 where: short stacking energy: -92.345 Base-Backbone interact. energy: 1.135 local terms energy: -99.065750 where: bonds (distance) C4'-P energy: -17.012 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -24.057 flat angles P-C4'-P energy: -11.573 tors. eta vs tors. theta energy: -23.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -322.076705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.076705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.076705 (E_RNA) where: Base-Base interactions energy: -209.602 where: short stacking energy: -99.383 Base-Backbone interact. energy: 0.208 local terms energy: -112.682491 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -22.926 flat angles P-C4'-P energy: -15.061 tors. eta vs tors. theta energy: -24.457 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: 6 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -155.161716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.161716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.161716 (E_RNA) where: Base-Base interactions energy: -63.612 where: short stacking energy: -45.493 Base-Backbone interact. energy: -0.192 local terms energy: -91.358502 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -25.091 flat angles P-C4'-P energy: -10.941 tors. eta vs tors. theta energy: -13.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -213.568199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.568199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.568199 (E_RNA) where: Base-Base interactions energy: -126.189 where: short stacking energy: -58.906 Base-Backbone interact. energy: -0.175 local terms energy: -87.204007 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -17.573 flat angles P-C4'-P energy: -14.876 tors. eta vs tors. theta energy: -14.631 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: 9, replica: 1 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -129.726218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.726218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.726218 (E_RNA) where: Base-Base interactions energy: -59.132 where: short stacking energy: -51.887 Base-Backbone interact. energy: -0.053 local terms energy: -70.540369 where: bonds (distance) C4'-P energy: -17.739 bonds (distance) P-C4' energy: -17.209 flat angles C4'-P-C4' energy: -11.210 flat angles P-C4'-P energy: -11.537 tors. eta vs tors. theta energy: -12.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -98.691866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.691866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.691866 (E_RNA) where: Base-Base interactions energy: -29.575 where: short stacking energy: -28.760 Base-Backbone interact. energy: -0.309 local terms energy: -68.807281 where: bonds (distance) C4'-P energy: -15.298 bonds (distance) P-C4' energy: -18.446 flat angles C4'-P-C4' energy: -18.096 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -0.356 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: 7 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -380.168745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.168745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.168745 (E_RNA) where: Base-Base interactions energy: -253.984 where: short stacking energy: -118.594 Base-Backbone interact. energy: 0.739 local terms energy: -126.923131 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -21.737 flat angles C4'-P-C4' energy: -24.979 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -35.454 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: 2, replica: 10 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -388.959915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.959915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.959915 (E_RNA) where: Base-Base interactions energy: -264.978 where: short stacking energy: -120.252 Base-Backbone interact. energy: -0.923 local terms energy: -123.058992 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: -35.624 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: 5 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -327.142342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.142342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.142342 (E_RNA) where: Base-Base interactions energy: -210.964 where: short stacking energy: -97.058 Base-Backbone interact. energy: -1.265 local terms energy: -114.912952 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -21.854 flat angles P-C4'-P energy: -16.028 tors. eta vs tors. theta energy: -28.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -338.410178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.410178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.410178 (E_RNA) where: Base-Base interactions energy: -229.250 where: short stacking energy: -95.283 Base-Backbone interact. energy: 2.798 local terms energy: -111.957978 where: bonds (distance) C4'-P energy: -23.922 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -19.198 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -24.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -344.383036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.383036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.383036 (E_RNA) where: Base-Base interactions energy: -235.695 where: short stacking energy: -96.526 Base-Backbone interact. energy: -0.509 local terms energy: -108.179286 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -18.660 flat angles C4'-P-C4' energy: -22.162 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -29.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -316.476891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.476891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.476891 (E_RNA) where: Base-Base interactions energy: -202.692 where: short stacking energy: -89.419 Base-Backbone interact. energy: -0.857 local terms energy: -112.928079 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -25.319 flat angles P-C4'-P energy: -17.186 tors. eta vs tors. theta energy: -24.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -122.667068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.667068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.667068 (E_RNA) where: Base-Base interactions energy: -46.841 where: short stacking energy: -32.089 Base-Backbone interact. energy: -0.736 local terms energy: -75.090352 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -16.690 flat angles C4'-P-C4' energy: -18.006 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: -5.909 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: 8, replica: 4 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -179.969919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.969919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.969919 (E_RNA) where: Base-Base interactions energy: -104.479 where: short stacking energy: -45.706 Base-Backbone interact. energy: -1.156 local terms energy: -74.335323 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -14.591 flat angles P-C4'-P energy: -13.654 tors. eta vs tors. theta energy: -2.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -113.420053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.420053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.420053 (E_RNA) where: Base-Base interactions energy: -45.179 where: short stacking energy: -37.130 Base-Backbone interact. energy: 1.716 local terms energy: -69.956915 where: bonds (distance) C4'-P energy: -19.408 bonds (distance) P-C4' energy: -16.332 flat angles C4'-P-C4' energy: -21.128 flat angles P-C4'-P energy: -9.908 tors. eta vs tors. theta energy: -3.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -105.254400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.254400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.254400 (E_RNA) where: Base-Base interactions energy: -33.099 where: short stacking energy: -25.737 Base-Backbone interact. energy: 1.508 local terms energy: -73.662829 where: bonds (distance) C4'-P energy: -13.655 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -23.733 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: 3.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -391.429749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.429749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.429749 (E_RNA) where: Base-Base interactions energy: -262.780 where: short stacking energy: -123.175 Base-Backbone interact. energy: -0.861 local terms energy: -127.788714 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -23.072 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -38.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -394.387245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.387245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.387245 (E_RNA) where: Base-Base interactions energy: -268.096 where: short stacking energy: -111.653 Base-Backbone interact. energy: -0.346 local terms energy: -125.944712 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -24.709 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -32.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -329.171223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.171223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.171223 (E_RNA) where: Base-Base interactions energy: -222.229 where: short stacking energy: -90.225 Base-Backbone interact. energy: -0.267 local terms energy: -106.675147 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -20.374 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -10.417 tors. eta vs tors. theta energy: -26.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -311.468538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.468538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.468538 (E_RNA) where: Base-Base interactions energy: -200.835 where: short stacking energy: -89.322 Base-Backbone interact. energy: -1.504 local terms energy: -109.129624 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -24.239 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: -23.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -360.533628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.533628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.533628 (E_RNA) where: Base-Base interactions energy: -242.117 where: short stacking energy: -110.330 Base-Backbone interact. energy: -1.159 local terms energy: -117.257760 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -16.338 flat angles C4'-P-C4' energy: -23.903 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -35.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -334.932755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.932755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.932755 (E_RNA) where: Base-Base interactions energy: -227.784 where: short stacking energy: -99.560 Base-Backbone interact. energy: -0.339 local terms energy: -106.809966 where: bonds (distance) C4'-P energy: -18.070 bonds (distance) P-C4' energy: -21.279 flat angles C4'-P-C4' energy: -16.923 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -31.864 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: 7, replica: 4 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -161.263347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.263347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.263347 (E_RNA) where: Base-Base interactions energy: -92.252 where: short stacking energy: -47.787 Base-Backbone interact. energy: 1.895 local terms energy: -70.906065 where: bonds (distance) C4'-P energy: -17.504 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -19.349 flat angles P-C4'-P energy: -6.463 tors. eta vs tors. theta energy: -7.322 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: 8, replica: 6 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -132.563191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.563191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.563191 (E_RNA) where: Base-Base interactions energy: -62.917 where: short stacking energy: -43.423 Base-Backbone interact. energy: -0.249 local terms energy: -69.397151 where: bonds (distance) C4'-P energy: -14.337 bonds (distance) P-C4' energy: -19.349 flat angles C4'-P-C4' energy: -14.057 flat angles P-C4'-P energy: -16.898 tors. eta vs tors. theta energy: -4.756 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: 2 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -107.397836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.397836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.397836 (E_RNA) where: Base-Base interactions energy: -33.302 where: short stacking energy: -26.085 Base-Backbone interact. energy: -0.337 local terms energy: -73.758726 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -20.142 flat angles C4'-P-C4' energy: -14.440 flat angles P-C4'-P energy: -14.236 tors. eta vs tors. theta energy: -0.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -110.847599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.847599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.847599 (E_RNA) where: Base-Base interactions energy: -40.608 where: short stacking energy: -27.499 Base-Backbone interact. energy: 0.924 local terms energy: -71.163678 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -18.823 flat angles P-C4'-P energy: -9.039 tors. eta vs tors. theta energy: 1.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -392.279043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.279043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.279043 (E_RNA) where: Base-Base interactions energy: -265.460 where: short stacking energy: -127.457 Base-Backbone interact. energy: -0.427 local terms energy: -126.391839 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -25.617 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -37.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -387.146605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.146605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.146605 (E_RNA) where: Base-Base interactions energy: -267.293 where: short stacking energy: -121.490 Base-Backbone interact. energy: -0.561 local terms energy: -119.293572 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -24.324 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -34.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -339.504076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.504076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.504076 (E_RNA) where: Base-Base interactions energy: -229.842 where: short stacking energy: -89.151 Base-Backbone interact. energy: -0.371 local terms energy: -109.291760 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -20.563 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: -24.752 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: 4, replica: 9 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -371.202828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.202828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.202828 (E_RNA) where: Base-Base interactions energy: -252.882 where: short stacking energy: -115.804 Base-Backbone interact. energy: -0.860 local terms energy: -117.460974 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -24.256 flat angles P-C4'-P energy: -13.833 tors. eta vs tors. theta energy: -36.872 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: 5 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -303.740413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.740413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.740413 (E_RNA) where: Base-Base interactions energy: -198.526 where: short stacking energy: -84.037 Base-Backbone interact. energy: -0.294 local terms energy: -104.920268 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -19.284 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -24.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -355.572255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.572255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.572255 (E_RNA) where: Base-Base interactions energy: -236.573 where: short stacking energy: -107.374 Base-Backbone interact. energy: -0.009 local terms energy: -118.990313 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -25.855 flat angles P-C4'-P energy: -14.672 tors. eta vs tors. theta energy: -29.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -139.262152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.262152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.262152 (E_RNA) where: Base-Base interactions energy: -65.906 where: short stacking energy: -29.215 Base-Backbone interact. energy: -0.414 local terms energy: -72.942832 where: bonds (distance) C4'-P energy: -17.461 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -21.758 flat angles P-C4'-P energy: -6.316 tors. eta vs tors. theta energy: -2.816 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: 8, replica: 2 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -115.597557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.597557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.597557 (E_RNA) where: Base-Base interactions energy: -33.888 where: short stacking energy: -30.097 Base-Backbone interact. energy: -1.338 local terms energy: -80.371181 where: bonds (distance) C4'-P energy: -16.932 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -21.371 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: -2.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -123.597395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.597395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.597395 (E_RNA) where: Base-Base interactions energy: -50.562 where: short stacking energy: -34.998 Base-Backbone interact. energy: -0.580 local terms energy: -72.454926 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -20.379 flat angles C4'-P-C4' energy: -14.066 flat angles P-C4'-P energy: -13.369 tors. eta vs tors. theta energy: -4.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -105.613618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.613618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.613618 (E_RNA) where: Base-Base interactions energy: -42.050 where: short stacking energy: -39.429 Base-Backbone interact. energy: -0.754 local terms energy: -62.809493 where: bonds (distance) C4'-P energy: -20.096 bonds (distance) P-C4' energy: -19.250 flat angles C4'-P-C4' energy: -13.763 flat angles P-C4'-P energy: -9.551 tors. eta vs tors. theta energy: -0.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -396.717666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.717666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.717666 (E_RNA) where: Base-Base interactions energy: -265.692 where: short stacking energy: -117.877 Base-Backbone interact. energy: -0.546 local terms energy: -130.480255 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -23.045 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -36.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -381.795699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.795699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.795699 (E_RNA) where: Base-Base interactions energy: -254.013 where: short stacking energy: -118.189 Base-Backbone interact. energy: -0.730 local terms energy: -127.052076 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -28.064 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -34.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -378.214977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.214977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.214977 (E_RNA) where: Base-Base interactions energy: -256.991 where: short stacking energy: -110.243 Base-Backbone interact. energy: -0.580 local terms energy: -120.643288 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -25.627 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -33.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -346.196951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.196951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.196951 (E_RNA) where: Base-Base interactions energy: -229.566 where: short stacking energy: -90.032 Base-Backbone interact. energy: -0.069 local terms energy: -116.562215 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -19.027 flat angles C4'-P-C4' energy: -21.810 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -27.799 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: 3 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -361.817828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.817828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.817828 (E_RNA) where: Base-Base interactions energy: -245.333 where: short stacking energy: -109.013 Base-Backbone interact. energy: 1.628 local terms energy: -118.112525 where: bonds (distance) C4'-P energy: -15.465 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -26.381 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -35.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -294.944401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.944401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.944401 (E_RNA) where: Base-Base interactions energy: -193.023 where: short stacking energy: -80.750 Base-Backbone interact. energy: -0.121 local terms energy: -101.800732 where: bonds (distance) C4'-P energy: -17.374 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -19.166 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -24.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -130.818691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.818691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.818691 (E_RNA) where: Base-Base interactions energy: -53.155 where: short stacking energy: -39.900 Base-Backbone interact. energy: 1.445 local terms energy: -79.108176 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -13.739 flat angles P-C4'-P energy: -11.486 tors. eta vs tors. theta energy: -7.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -123.387806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.387806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.387806 (E_RNA) where: Base-Base interactions energy: -51.515 where: short stacking energy: -42.623 Base-Backbone interact. energy: -1.536 local terms energy: -70.336791 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -15.636 flat angles C4'-P-C4' energy: -7.579 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -3.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -116.292633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.292633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.292633 (E_RNA) where: Base-Base interactions energy: -41.872 where: short stacking energy: -27.448 Base-Backbone interact. energy: -0.807 local terms energy: -73.614337 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -21.857 flat angles C4'-P-C4' energy: -18.984 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: 4.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -100.175723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.175723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.175723 (E_RNA) where: Base-Base interactions energy: -30.797 where: short stacking energy: -25.407 Base-Backbone interact. energy: 3.258 local terms energy: -72.636932 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -16.489 flat angles C4'-P-C4' energy: -21.419 flat angles P-C4'-P energy: -11.600 tors. eta vs tors. theta energy: 0.322 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: 1, replica: 7 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -402.434213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.434213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.434213 (E_RNA) where: Base-Base interactions energy: -272.870 where: short stacking energy: -119.974 Base-Backbone interact. energy: -0.001 local terms energy: -129.563370 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -27.427 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -36.682 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: 9 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -385.407285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.407285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.407285 (E_RNA) where: Base-Base interactions energy: -254.448 where: short stacking energy: -115.002 Base-Backbone interact. energy: -0.853 local terms energy: -130.106119 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -25.653 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -38.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -372.452779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.452779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.452779 (E_RNA) where: Base-Base interactions energy: -256.415 where: short stacking energy: -113.935 Base-Backbone interact. energy: -0.013 local terms energy: -116.024616 where: bonds (distance) C4'-P energy: -19.158 bonds (distance) P-C4' energy: -19.978 flat angles C4'-P-C4' energy: -23.008 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -35.087 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: 4, replica: 3 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -362.341702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.341702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.341702 (E_RNA) where: Base-Base interactions energy: -246.824 where: short stacking energy: -115.985 Base-Backbone interact. energy: -0.000 local terms energy: -115.517041 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -15.768 flat angles C4'-P-C4' energy: -25.079 flat angles P-C4'-P energy: -15.627 tors. eta vs tors. theta energy: -34.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -329.112045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.112045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.112045 (E_RNA) where: Base-Base interactions energy: -222.721 where: short stacking energy: -98.237 Base-Backbone interact. energy: -0.559 local terms energy: -105.832558 where: bonds (distance) C4'-P energy: -19.021 bonds (distance) P-C4' energy: -22.411 flat angles C4'-P-C4' energy: -18.844 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -24.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -285.880004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.880004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.880004 (E_RNA) where: Base-Base interactions energy: -202.212 where: short stacking energy: -73.364 Base-Backbone interact. energy: 0.714 local terms energy: -84.381640 where: bonds (distance) C4'-P energy: -11.749 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -23.642 flat angles P-C4'-P energy: -9.360 tors. eta vs tors. theta energy: -18.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -130.488865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.488865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.488865 (E_RNA) where: Base-Base interactions energy: -56.591 where: short stacking energy: -49.110 Base-Backbone interact. energy: -0.037 local terms energy: -73.861746 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -20.708 flat angles C4'-P-C4' energy: -15.232 flat angles P-C4'-P energy: -7.690 tors. eta vs tors. theta energy: -5.964 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: 1 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -132.562074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.562074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.562074 (E_RNA) where: Base-Base interactions energy: -74.889 where: short stacking energy: -27.065 Base-Backbone interact. energy: -1.223 local terms energy: -56.449535 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -9.431 flat angles P-C4'-P energy: -11.924 tors. eta vs tors. theta energy: 5.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -119.822991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.822991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.822991 (E_RNA) where: Base-Base interactions energy: -43.720 where: short stacking energy: -31.283 Base-Backbone interact. energy: -0.171 local terms energy: -75.932290 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -19.578 flat angles P-C4'-P energy: -12.241 tors. eta vs tors. theta energy: -0.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -110.799961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.799961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.799961 (E_RNA) where: Base-Base interactions energy: -47.602 where: short stacking energy: -41.009 Base-Backbone interact. energy: -1.029 local terms energy: -62.168909 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -22.218 flat angles C4'-P-C4' energy: -15.481 flat angles P-C4'-P energy: -0.976 tors. eta vs tors. theta energy: -2.079 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: 1, replica: 9 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -399.906463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.906463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.906463 (E_RNA) where: Base-Base interactions energy: -275.635 where: short stacking energy: -128.159 Base-Backbone interact. energy: -0.003 local terms energy: -124.268776 where: bonds (distance) C4'-P energy: -21.193 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -23.714 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -38.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -395.937284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.937284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.937284 (E_RNA) where: Base-Base interactions energy: -263.474 where: short stacking energy: -118.997 Base-Backbone interact. energy: -0.157 local terms energy: -132.306661 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -24.392 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -38.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -368.778448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.778448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.778448 (E_RNA) where: Base-Base interactions energy: -247.235 where: short stacking energy: -114.930 Base-Backbone interact. energy: -0.153 local terms energy: -121.390215 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -32.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -361.791762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.791762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.791762 (E_RNA) where: Base-Base interactions energy: -250.374 where: short stacking energy: -115.356 Base-Backbone interact. energy: -0.026 local terms energy: -111.391676 where: bonds (distance) C4'-P energy: -16.208 bonds (distance) P-C4' energy: -18.406 flat angles C4'-P-C4' energy: -23.860 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -34.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -339.484092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.484092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.484092 (E_RNA) where: Base-Base interactions energy: -231.580 where: short stacking energy: -89.547 Base-Backbone interact. energy: -0.333 local terms energy: -107.570691 where: bonds (distance) C4'-P energy: -20.283 bonds (distance) P-C4' energy: -19.104 flat angles C4'-P-C4' energy: -24.295 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: -27.537 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: 5 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -285.301955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.301955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.301955 (E_RNA) where: Base-Base interactions energy: -189.345 where: short stacking energy: -80.729 Base-Backbone interact. energy: -0.106 local terms energy: -95.850593 where: bonds (distance) C4'-P energy: -18.605 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -23.297 flat angles P-C4'-P energy: -9.224 tors. eta vs tors. theta energy: -22.826 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: 1 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -123.577872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.577872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.577872 (E_RNA) where: Base-Base interactions energy: -50.518 where: short stacking energy: -40.939 Base-Backbone interact. energy: -0.416 local terms energy: -72.643911 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -18.540 flat angles C4'-P-C4' energy: -12.516 flat angles P-C4'-P energy: -12.429 tors. eta vs tors. theta energy: -3.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -115.155206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.155206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.155206 (E_RNA) where: Base-Base interactions energy: -40.220 where: short stacking energy: -34.390 Base-Backbone interact. energy: -0.057 local terms energy: -74.877777 where: bonds (distance) C4'-P energy: -13.057 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -20.892 flat angles P-C4'-P energy: -11.937 tors. eta vs tors. theta energy: -6.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -119.805349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.805349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.805349 (E_RNA) where: Base-Base interactions energy: -47.438 where: short stacking energy: -45.260 Base-Backbone interact. energy: -0.199 local terms energy: -72.169002 where: bonds (distance) C4'-P energy: -13.734 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -17.891 flat angles P-C4'-P energy: -12.863 tors. eta vs tors. theta energy: -5.130 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: 10, replica: 6 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -111.654981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.654981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.654981 (E_RNA) where: Base-Base interactions energy: -42.304 where: short stacking energy: -29.073 Base-Backbone interact. energy: 0.824 local terms energy: -70.175121 where: bonds (distance) C4'-P energy: -10.345 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -19.513 flat angles P-C4'-P energy: -14.027 tors. eta vs tors. theta energy: -2.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -395.472599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.472599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.472599 (E_RNA) where: Base-Base interactions energy: -270.483 where: short stacking energy: -115.546 Base-Backbone interact. energy: -0.003 local terms energy: -124.986514 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -24.767 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -35.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -392.085894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.085894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.085894 (E_RNA) where: Base-Base interactions energy: -263.224 where: short stacking energy: -115.959 Base-Backbone interact. energy: -0.101 local terms energy: -128.761195 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -35.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -371.263104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.263104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.263104 (E_RNA) where: Base-Base interactions energy: -250.506 where: short stacking energy: -115.406 Base-Backbone interact. energy: -0.795 local terms energy: -119.962098 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -24.261 flat angles P-C4'-P energy: -15.306 tors. eta vs tors. theta energy: -33.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -378.754835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.754835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.754835 (E_RNA) where: Base-Base interactions energy: -253.535 where: short stacking energy: -121.491 Base-Backbone interact. energy: -0.373 local terms energy: -124.846260 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -24.686 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -36.316 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: 5, replica: 8 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -335.227251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.227251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.227251 (E_RNA) where: Base-Base interactions energy: -235.843 where: short stacking energy: -94.062 Base-Backbone interact. energy: -0.009 local terms energy: -99.375119 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -20.530 flat angles C4'-P-C4' energy: -17.913 flat angles P-C4'-P energy: -12.227 tors. eta vs tors. theta energy: -28.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -303.123519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.123519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.123519 (E_RNA) where: Base-Base interactions energy: -209.173 where: short stacking energy: -80.170 Base-Backbone interact. energy: -0.436 local terms energy: -93.514827 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -19.921 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -18.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -133.002374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.002374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.002374 (E_RNA) where: Base-Base interactions energy: -73.131 where: short stacking energy: -48.510 Base-Backbone interact. energy: 1.580 local terms energy: -61.451067 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -16.151 flat angles C4'-P-C4' energy: -14.857 flat angles P-C4'-P energy: -9.919 tors. eta vs tors. theta energy: 3.143 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: 8, replica: 4 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -126.116066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.116066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.116066 (E_RNA) where: Base-Base interactions energy: -57.759 where: short stacking energy: -50.197 Base-Backbone interact. energy: -0.133 local terms energy: -68.223203 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -10.639 flat angles C4'-P-C4' energy: -23.011 flat angles P-C4'-P energy: -11.596 tors. eta vs tors. theta energy: -1.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -123.872512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.872512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.872512 (E_RNA) where: Base-Base interactions energy: -56.446 where: short stacking energy: -39.252 Base-Backbone interact. energy: 1.119 local terms energy: -68.545530 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -18.380 flat angles P-C4'-P energy: -10.577 tors. eta vs tors. theta energy: 0.735 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: 6 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -108.865083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.865083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.865083 (E_RNA) where: Base-Base interactions energy: -51.655 where: short stacking energy: -44.834 Base-Backbone interact. energy: 1.167 local terms energy: -58.377295 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -16.641 flat angles C4'-P-C4' energy: -7.687 flat angles P-C4'-P energy: -11.286 tors. eta vs tors. theta energy: -2.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -399.859501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.859501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.859501 (E_RNA) where: Base-Base interactions energy: -269.993 where: short stacking energy: -121.010 Base-Backbone interact. energy: -0.013 local terms energy: -129.853398 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -37.033 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: 2, replica: 9 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -384.353194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.353194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.353194 (E_RNA) where: Base-Base interactions energy: -264.325 where: short stacking energy: -117.498 Base-Backbone interact. energy: -0.020 local terms energy: -120.007783 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -25.518 flat angles P-C4'-P energy: -11.601 tors. eta vs tors. theta energy: -39.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -380.775819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.775819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.775819 (E_RNA) where: Base-Base interactions energy: -260.454 where: short stacking energy: -123.708 Base-Backbone interact. energy: -0.007 local terms energy: -120.315026 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -36.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -377.281387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.281387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.281387 (E_RNA) where: Base-Base interactions energy: -249.590 where: short stacking energy: -115.680 Base-Backbone interact. energy: -0.291 local terms energy: -127.400603 where: bonds (distance) C4'-P energy: -25.931 bonds (distance) P-C4' energy: -19.596 flat angles C4'-P-C4' energy: -23.117 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -39.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -332.258213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.258213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.258213 (E_RNA) where: Base-Base interactions energy: -236.489 where: short stacking energy: -98.251 Base-Backbone interact. energy: -0.232 local terms energy: -95.537632 where: bonds (distance) C4'-P energy: -14.191 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -18.914 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -23.727 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: 5 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -294.360379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.360379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.360379 (E_RNA) where: Base-Base interactions energy: -190.725 where: short stacking energy: -84.047 Base-Backbone interact. energy: -0.333 local terms energy: -103.301965 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -17.747 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -11.949 tors. eta vs tors. theta energy: -24.244 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: 1 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -134.307543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.307543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.307543 (E_RNA) where: Base-Base interactions energy: -54.155 where: short stacking energy: -45.887 Base-Backbone interact. energy: -0.287 local terms energy: -79.865924 where: bonds (distance) C4'-P energy: -14.895 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -21.449 flat angles P-C4'-P energy: -13.989 tors. eta vs tors. theta energy: -8.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -125.223815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.223815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.223815 (E_RNA) where: Base-Base interactions energy: -53.496 where: short stacking energy: -43.842 Base-Backbone interact. energy: -0.189 local terms energy: -71.539426 where: bonds (distance) C4'-P energy: -13.695 bonds (distance) P-C4' energy: -20.844 flat angles C4'-P-C4' energy: -20.016 flat angles P-C4'-P energy: -12.722 tors. eta vs tors. theta energy: -4.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -110.567738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.567738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.567738 (E_RNA) where: Base-Base interactions energy: -41.899 where: short stacking energy: -41.226 Base-Backbone interact. energy: -0.895 local terms energy: -67.774159 where: bonds (distance) C4'-P energy: -18.497 bonds (distance) P-C4' energy: -17.627 flat angles C4'-P-C4' energy: -15.076 flat angles P-C4'-P energy: -13.362 tors. eta vs tors. theta energy: -3.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -163.339428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.339428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.339428 (E_RNA) where: Base-Base interactions energy: -87.614 where: short stacking energy: -36.356 Base-Backbone interact. energy: -0.365 local terms energy: -75.359930 where: bonds (distance) C4'-P energy: -19.704 bonds (distance) P-C4' energy: -20.744 flat angles C4'-P-C4' energy: -19.811 flat angles P-C4'-P energy: -9.513 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: 3 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -402.135625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.135625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.135625 (E_RNA) where: Base-Base interactions energy: -274.789 where: short stacking energy: -123.591 Base-Backbone interact. energy: -0.414 local terms energy: -126.933379 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -26.512 flat angles P-C4'-P energy: -13.565 tors. eta vs tors. theta energy: -37.845 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: 10 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -379.276317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.276317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.276317 (E_RNA) where: Base-Base interactions energy: -258.888 where: short stacking energy: -117.350 Base-Backbone interact. energy: -0.414 local terms energy: -119.974796 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -25.200 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -34.501 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: 9 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -387.812811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.812811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.812811 (E_RNA) where: Base-Base interactions energy: -266.403 where: short stacking energy: -121.227 Base-Backbone interact. energy: -0.039 local terms energy: -121.370645 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -21.052 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -13.024 tors. eta vs tors. theta energy: -37.782 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: 7 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -363.737982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.737982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.737982 (E_RNA) where: Base-Base interactions energy: -246.451 where: short stacking energy: -108.100 Base-Backbone interact. energy: -0.228 local terms energy: -117.059308 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -21.825 flat angles C4'-P-C4' energy: -20.738 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -31.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -311.637406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.637406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.637406 (E_RNA) where: Base-Base interactions energy: -219.080 where: short stacking energy: -89.863 Base-Backbone interact. energy: -1.099 local terms energy: -91.458170 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -19.250 flat angles C4'-P-C4' energy: -14.193 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -20.443 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: 6, replica: 5 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -297.893772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.893772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.893772 (E_RNA) where: Base-Base interactions energy: -194.308 where: short stacking energy: -90.303 Base-Backbone interact. energy: -0.011 local terms energy: -103.575044 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -21.030 flat angles C4'-P-C4' energy: -16.322 flat angles P-C4'-P energy: -15.404 tors. eta vs tors. theta energy: -29.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -129.228120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.228120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.228120 (E_RNA) where: Base-Base interactions energy: -52.909 where: short stacking energy: -44.289 Base-Backbone interact. energy: -0.049 local terms energy: -76.269411 where: bonds (distance) C4'-P energy: -19.969 bonds (distance) P-C4' energy: -19.751 flat angles C4'-P-C4' energy: -14.725 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -3.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -120.015476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.015476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.015476 (E_RNA) where: Base-Base interactions energy: -43.532 where: short stacking energy: -35.889 Base-Backbone interact. energy: 0.728 local terms energy: -77.211000 where: bonds (distance) C4'-P energy: -20.175 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -15.217 flat angles P-C4'-P energy: -8.864 tors. eta vs tors. theta energy: -7.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -110.519903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.519903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.519903 (E_RNA) where: Base-Base interactions energy: -38.522 where: short stacking energy: -36.951 Base-Backbone interact. energy: -0.563 local terms energy: -71.434185 where: bonds (distance) C4'-P energy: -17.631 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -16.048 flat angles P-C4'-P energy: -9.351 tors. eta vs tors. theta energy: -5.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -169.396652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.396652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.396652 (E_RNA) where: Base-Base interactions energy: -94.297 where: short stacking energy: -44.342 Base-Backbone interact. energy: -0.080 local terms energy: -75.019032 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -16.159 flat angles P-C4'-P energy: -14.228 tors. eta vs tors. theta energy: -4.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -401.959180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.959180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.959180 (E_RNA) where: Base-Base interactions energy: -274.318 where: short stacking energy: -128.404 Base-Backbone interact. energy: -0.302 local terms energy: -127.338890 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -18.348 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -38.456 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: 10 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -388.691269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.691269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.691269 (E_RNA) where: Base-Base interactions energy: -263.565 where: short stacking energy: -122.616 Base-Backbone interact. energy: -1.753 local terms energy: -123.373860 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -21.501 flat angles P-C4'-P energy: -14.488 tors. eta vs tors. theta energy: -36.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -373.724670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.724670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.724670 (E_RNA) where: Base-Base interactions energy: -249.747 where: short stacking energy: -103.846 Base-Backbone interact. energy: -0.640 local terms energy: -123.337158 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -25.429 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -30.270 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: 4, replica: 7 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -367.063945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.063945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.063945 (E_RNA) where: Base-Base interactions energy: -247.310 where: short stacking energy: -112.939 Base-Backbone interact. energy: 0.208 local terms energy: -119.961876 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -25.418 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -35.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -321.698170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.698170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.698170 (E_RNA) where: Base-Base interactions energy: -216.805 where: short stacking energy: -82.662 Base-Backbone interact. energy: -0.024 local terms energy: -104.869262 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -18.553 flat angles P-C4'-P energy: -12.677 tors. eta vs tors. theta energy: -28.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -304.027715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.027715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.027715 (E_RNA) where: Base-Base interactions energy: -211.399 where: short stacking energy: -80.676 Base-Backbone interact. energy: -0.199 local terms energy: -92.428837 where: bonds (distance) C4'-P energy: -14.948 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -15.512 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -19.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -132.904436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.904436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.904436 (E_RNA) where: Base-Base interactions energy: -53.615 where: short stacking energy: -46.882 Base-Backbone interact. energy: -0.369 local terms energy: -78.920276 where: bonds (distance) C4'-P energy: -15.943 bonds (distance) P-C4' energy: -14.405 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -4.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -129.004092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.004092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.004092 (E_RNA) where: Base-Base interactions energy: -54.669 where: short stacking energy: -51.627 Base-Backbone interact. energy: 1.768 local terms energy: -76.103072 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -19.715 flat angles P-C4'-P energy: -1.054 tors. eta vs tors. theta energy: -12.400 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: 9, replica: 6 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -183.580111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.580111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.580111 (E_RNA) where: Base-Base interactions energy: -109.450 where: short stacking energy: -55.317 Base-Backbone interact. energy: -0.679 local terms energy: -73.451080 where: bonds (distance) C4'-P energy: -18.749 bonds (distance) P-C4' energy: -14.504 flat angles C4'-P-C4' energy: -18.586 flat angles P-C4'-P energy: -11.889 tors. eta vs tors. theta energy: -9.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -113.163953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.163953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.163953 (E_RNA) where: Base-Base interactions energy: -38.916 where: short stacking energy: -38.628 Base-Backbone interact. energy: -0.141 local terms energy: -74.106987 where: bonds (distance) C4'-P energy: -20.412 bonds (distance) P-C4' energy: -10.983 flat angles C4'-P-C4' energy: -20.712 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -5.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -393.222022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.222022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.222022 (E_RNA) where: Base-Base interactions energy: -263.086 where: short stacking energy: -119.223 Base-Backbone interact. energy: -0.594 local terms energy: -129.541836 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -23.435 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -38.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -388.966962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.966962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.966962 (E_RNA) where: Base-Base interactions energy: -260.888 where: short stacking energy: -124.871 Base-Backbone interact. energy: -0.185 local terms energy: -127.893799 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -23.650 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -36.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -380.786362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.786362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.786362 (E_RNA) where: Base-Base interactions energy: -266.322 where: short stacking energy: -120.313 Base-Backbone interact. energy: -0.299 local terms energy: -114.165730 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -22.609 flat angles P-C4'-P energy: -12.442 tors. eta vs tors. theta energy: -34.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -375.258684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.258684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.258684 (E_RNA) where: Base-Base interactions energy: -251.201 where: short stacking energy: -115.716 Base-Backbone interact. energy: 1.741 local terms energy: -125.799032 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -23.103 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -34.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -340.141955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.141955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.141955 (E_RNA) where: Base-Base interactions energy: -233.285 where: short stacking energy: -90.084 Base-Backbone interact. energy: 1.378 local terms energy: -108.234897 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -18.042 flat angles C4'-P-C4' energy: -24.601 flat angles P-C4'-P energy: -12.579 tors. eta vs tors. theta energy: -30.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -276.093052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.093052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.093052 (E_RNA) where: Base-Base interactions energy: -177.601 where: short stacking energy: -66.627 Base-Backbone interact. energy: -1.128 local terms energy: -97.363549 where: bonds (distance) C4'-P energy: -19.422 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -24.189 flat angles P-C4'-P energy: -10.500 tors. eta vs tors. theta energy: -20.313 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: 181 Temperature: 1.200000 Total energy: -125.093075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.093075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.093075 (E_RNA) where: Base-Base interactions energy: -44.195 where: short stacking energy: -44.036 Base-Backbone interact. energy: -0.289 local terms energy: -80.609129 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -18.463 flat angles P-C4'-P energy: -5.676 tors. eta vs tors. theta energy: -9.733 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: 6 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -121.280863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.280863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.280863 (E_RNA) where: Base-Base interactions energy: -57.547 where: short stacking energy: -41.925 Base-Backbone interact. energy: 4.717 local terms energy: -68.451171 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -18.964 flat angles C4'-P-C4' energy: -16.120 flat angles P-C4'-P energy: -11.812 tors. eta vs tors. theta energy: -2.008 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: 9, replica: 1 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -114.200381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.200381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.200381 (E_RNA) where: Base-Base interactions energy: -40.650 where: short stacking energy: -31.410 Base-Backbone interact. energy: 0.064 local terms energy: -73.614215 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -12.150 flat angles P-C4'-P energy: -15.955 tors. eta vs tors. theta energy: 0.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -116.064172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.064172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.064172 (E_RNA) where: Base-Base interactions energy: -44.149 where: short stacking energy: -42.550 Base-Backbone interact. energy: -0.077 local terms energy: -71.837576 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -20.293 flat angles C4'-P-C4' energy: -14.795 flat angles P-C4'-P energy: -6.665 tors. eta vs tors. theta energy: -8.315 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: 1, replica: 10 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -386.539633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.539633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.539633 (E_RNA) where: Base-Base interactions energy: -265.495 where: short stacking energy: -120.142 Base-Backbone interact. energy: -0.654 local terms energy: -120.391166 where: bonds (distance) C4'-P energy: -22.709 bonds (distance) P-C4' energy: -19.050 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -15.315 tors. eta vs tors. theta energy: -38.415 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: 3 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -384.761398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.761398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.761398 (E_RNA) where: Base-Base interactions energy: -258.445 where: short stacking energy: -117.905 Base-Backbone interact. energy: -0.092 local terms energy: -126.224568 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -24.627 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -38.752 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: 3, replica: 9 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -367.644842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.644842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.644842 (E_RNA) where: Base-Base interactions energy: -253.110 where: short stacking energy: -106.687 Base-Backbone interact. energy: -0.008 local terms energy: -114.527115 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -24.075 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -29.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -368.390651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.390651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.390651 (E_RNA) where: Base-Base interactions energy: -249.760 where: short stacking energy: -104.844 Base-Backbone interact. energy: -0.228 local terms energy: -118.402247 where: bonds (distance) C4'-P energy: -17.845 bonds (distance) P-C4' energy: -18.496 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -36.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -341.360272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.360272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.360272 (E_RNA) where: Base-Base interactions energy: -239.697 where: short stacking energy: -102.324 Base-Backbone interact. energy: -0.093 local terms energy: -101.570559 where: bonds (distance) C4'-P energy: -16.687 bonds (distance) P-C4' energy: -18.100 flat angles C4'-P-C4' energy: -21.245 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -28.588 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: 5 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -274.434937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.434937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.434937 (E_RNA) where: Base-Base interactions energy: -177.202 where: short stacking energy: -80.137 Base-Backbone interact. energy: -0.116 local terms energy: -97.117447 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -15.002 flat angles C4'-P-C4' energy: -18.955 flat angles P-C4'-P energy: -15.318 tors. eta vs tors. theta energy: -25.060 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: 7, replica: 6 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -142.765229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.765229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.765229 (E_RNA) where: Base-Base interactions energy: -60.355 where: short stacking energy: -34.580 Base-Backbone interact. energy: -0.771 local terms energy: -81.640130 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -18.009 flat angles P-C4'-P energy: -13.301 tors. eta vs tors. theta energy: -4.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -120.111299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.111299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.111299 (E_RNA) where: Base-Base interactions energy: -59.348 where: short stacking energy: -40.039 Base-Backbone interact. energy: -0.820 local terms energy: -59.943601 where: bonds (distance) C4'-P energy: -16.277 bonds (distance) P-C4' energy: -13.549 flat angles C4'-P-C4' energy: -16.464 flat angles P-C4'-P energy: -12.591 tors. eta vs tors. theta energy: -1.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -115.364402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.364402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.364402 (E_RNA) where: Base-Base interactions energy: -43.235 where: short stacking energy: -35.536 Base-Backbone interact. energy: -1.342 local terms energy: -70.787874 where: bonds (distance) C4'-P energy: -16.683 bonds (distance) P-C4' energy: -17.111 flat angles C4'-P-C4' energy: -19.493 flat angles P-C4'-P energy: -12.602 tors. eta vs tors. theta energy: -4.899 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: 4 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -109.835473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.835473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.835473 (E_RNA) where: Base-Base interactions energy: -39.671 where: short stacking energy: -26.571 Base-Backbone interact. energy: -0.205 local terms energy: -69.959205 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -15.086 flat angles C4'-P-C4' energy: -16.960 flat angles P-C4'-P energy: -17.347 tors. eta vs tors. theta energy: 0.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -391.687836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.687836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.687836 (E_RNA) where: Base-Base interactions energy: -266.146 where: short stacking energy: -126.734 Base-Backbone interact. energy: -0.748 local terms energy: -124.794497 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -22.870 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: -38.377 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: 2, replica: 9 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -372.439479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.439479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.439479 (E_RNA) where: Base-Base interactions energy: -253.653 where: short stacking energy: -112.044 Base-Backbone interact. energy: -0.602 local terms energy: -118.184802 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -20.998 flat angles C4'-P-C4' energy: -24.695 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -32.132 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: 3 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -384.874894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.874894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.874894 (E_RNA) where: Base-Base interactions energy: -258.269 where: short stacking energy: -111.882 Base-Backbone interact. energy: -0.643 local terms energy: -125.963051 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -33.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -368.590325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.590325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.590325 (E_RNA) where: Base-Base interactions energy: -253.934 where: short stacking energy: -107.911 Base-Backbone interact. energy: -0.022 local terms energy: -114.633770 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -15.885 flat angles C4'-P-C4' energy: -23.272 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -34.933 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: 5, replica: 8 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -326.418147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.418147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.418147 (E_RNA) where: Base-Base interactions energy: -224.086 where: short stacking energy: -90.000 Base-Backbone interact. energy: -0.071 local terms energy: -102.260968 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -20.105 flat angles C4'-P-C4' energy: -19.239 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -23.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -261.763769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.763769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.763769 (E_RNA) where: Base-Base interactions energy: -174.136 where: short stacking energy: -70.848 Base-Backbone interact. energy: -0.124 local terms energy: -87.504180 where: bonds (distance) C4'-P energy: -13.541 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -20.391 flat angles P-C4'-P energy: -13.209 tors. eta vs tors. theta energy: -18.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -155.108747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.108747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.108747 (E_RNA) where: Base-Base interactions energy: -81.934 where: short stacking energy: -50.784 Base-Backbone interact. energy: -0.887 local terms energy: -72.286859 where: bonds (distance) C4'-P energy: -14.543 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -22.572 flat angles P-C4'-P energy: -7.599 tors. eta vs tors. theta energy: -6.007 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: 8, replica: 1 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -134.403670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.403670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.403670 (E_RNA) where: Base-Base interactions energy: -48.168 where: short stacking energy: -47.337 Base-Backbone interact. energy: 1.240 local terms energy: -87.474972 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -19.521 flat angles P-C4'-P energy: -14.099 tors. eta vs tors. theta energy: -6.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -106.562034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.562034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.562034 (E_RNA) where: Base-Base interactions energy: -38.213 where: short stacking energy: -37.372 Base-Backbone interact. energy: -0.619 local terms energy: -67.730417 where: bonds (distance) C4'-P energy: -9.398 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -19.329 flat angles P-C4'-P energy: -15.581 tors. eta vs tors. theta energy: -0.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -105.847479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.847479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.847479 (E_RNA) where: Base-Base interactions energy: -53.673 where: short stacking energy: -32.143 Base-Backbone interact. energy: -0.686 local terms energy: -51.488538 where: bonds (distance) C4'-P energy: -12.647 bonds (distance) P-C4' energy: -17.119 flat angles C4'-P-C4' energy: -22.512 flat angles P-C4'-P energy: -7.404 tors. eta vs tors. theta energy: 8.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -386.694473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.694473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.694473 (E_RNA) where: Base-Base interactions energy: -263.480 where: short stacking energy: -118.646 Base-Backbone interact. energy: -0.247 local terms energy: -122.967035 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -23.303 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -34.476 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: 10 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -385.089765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.089765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.089765 (E_RNA) where: Base-Base interactions energy: -266.855 where: short stacking energy: -120.778 Base-Backbone interact. energy: -0.008 local terms energy: -118.226633 where: bonds (distance) C4'-P energy: -17.289 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -25.904 flat angles P-C4'-P energy: -15.663 tors. eta vs tors. theta energy: -35.857 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: 7 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -379.300538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.300538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.300538 (E_RNA) where: Base-Base interactions energy: -257.888 where: short stacking energy: -119.484 Base-Backbone interact. energy: -0.099 local terms energy: -121.313828 where: bonds (distance) C4'-P energy: -17.410 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -35.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -372.919615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.919615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.919615 (E_RNA) where: Base-Base interactions energy: -260.504 where: short stacking energy: -115.932 Base-Backbone interact. energy: -0.441 local terms energy: -111.974611 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -18.164 flat angles C4'-P-C4' energy: -22.028 flat angles P-C4'-P energy: -13.700 tors. eta vs tors. theta energy: -35.838 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: 8 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -323.847088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.847088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.847088 (E_RNA) where: Base-Base interactions energy: -218.675 where: short stacking energy: -88.962 Base-Backbone interact. energy: -0.338 local terms energy: -104.833710 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -21.879 flat angles P-C4'-P energy: -16.460 tors. eta vs tors. theta energy: -25.977 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: 5 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -276.393154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.393154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.393154 (E_RNA) where: Base-Base interactions energy: -166.679 where: short stacking energy: -82.885 Base-Backbone interact. energy: -0.285 local terms energy: -109.429928 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -22.424 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: -24.124 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: 7, replica: 6 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -174.785507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.785507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.785507 (E_RNA) where: Base-Base interactions energy: -96.145 where: short stacking energy: -46.594 Base-Backbone interact. energy: -0.436 local terms energy: -78.205056 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -18.089 flat angles P-C4'-P energy: -11.285 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: 8, replica: 1 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -132.423422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.423422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.423422 (E_RNA) where: Base-Base interactions energy: -53.570 where: short stacking energy: -52.498 Base-Backbone interact. energy: -0.115 local terms energy: -78.738443 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -18.183 flat angles P-C4'-P energy: -8.528 tors. eta vs tors. theta energy: -8.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -114.619777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.619777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.619777 (E_RNA) where: Base-Base interactions energy: -33.800 where: short stacking energy: -31.984 Base-Backbone interact. energy: -0.190 local terms energy: -80.630333 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -21.608 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: 3.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -124.011830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.011830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.011830 (E_RNA) where: Base-Base interactions energy: -46.720 where: short stacking energy: -44.079 Base-Backbone interact. energy: -0.331 local terms energy: -76.960594 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -19.762 flat angles P-C4'-P energy: -15.207 tors. eta vs tors. theta energy: -4.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -389.405235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.405235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.405235 (E_RNA) where: Base-Base interactions energy: -262.726 where: short stacking energy: -119.266 Base-Backbone interact. energy: -0.136 local terms energy: -126.543367 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -23.408 flat angles P-C4'-P energy: -13.145 tors. eta vs tors. theta energy: -39.363 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: 2, replica: 10 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -393.571611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.571611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.571611 (E_RNA) where: Base-Base interactions energy: -267.457 where: short stacking energy: -117.356 Base-Backbone interact. energy: 0.459 local terms energy: -126.573389 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -21.591 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -35.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -383.121559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.121559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.121559 (E_RNA) where: Base-Base interactions energy: -260.175 where: short stacking energy: -117.181 Base-Backbone interact. energy: -0.211 local terms energy: -122.735533 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -19.717 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -16.489 tors. eta vs tors. theta energy: -35.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -337.745959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.745959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.745959 (E_RNA) where: Base-Base interactions energy: -223.187 where: short stacking energy: -89.272 Base-Backbone interact. energy: 1.933 local terms energy: -116.491914 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -22.271 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -28.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -369.510468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.510468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.510468 (E_RNA) where: Base-Base interactions energy: -255.997 where: short stacking energy: -111.501 Base-Backbone interact. energy: -0.829 local terms energy: -112.684819 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -18.430 flat angles C4'-P-C4' energy: -23.253 flat angles P-C4'-P energy: -14.754 tors. eta vs tors. theta energy: -34.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -258.386804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.386804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.386804 (E_RNA) where: Base-Base interactions energy: -159.563 where: short stacking energy: -65.388 Base-Backbone interact. energy: 0.378 local terms energy: -99.202281 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -22.233 flat angles C4'-P-C4' energy: -21.096 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -16.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -200.008032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.008032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.008032 (E_RNA) where: Base-Base interactions energy: -110.738 where: short stacking energy: -53.728 Base-Backbone interact. energy: -0.107 local terms energy: -89.163147 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -19.770 flat angles P-C4'-P energy: -8.439 tors. eta vs tors. theta energy: -10.540 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: 8, replica: 4 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -134.386408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.386408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.386408 (E_RNA) where: Base-Base interactions energy: -45.367 where: short stacking energy: -42.478 Base-Backbone interact. energy: -0.211 local terms energy: -88.808981 where: bonds (distance) C4'-P energy: -19.830 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -20.780 flat angles P-C4'-P energy: -14.108 tors. eta vs tors. theta energy: -10.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -111.011304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.011304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.011304 (E_RNA) where: Base-Base interactions energy: -38.176 where: short stacking energy: -37.915 Base-Backbone interact. energy: -0.186 local terms energy: -72.649823 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -15.608 flat angles P-C4'-P energy: -9.997 tors. eta vs tors. theta energy: -3.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -107.960296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.960296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.960296 (E_RNA) where: Base-Base interactions energy: -40.818 where: short stacking energy: -33.455 Base-Backbone interact. energy: -0.197 local terms energy: -66.946013 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -13.735 flat angles P-C4'-P energy: -8.015 tors. eta vs tors. theta energy: -4.184 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: 9 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -387.727831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.727831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.727831 (E_RNA) where: Base-Base interactions energy: -261.739 where: short stacking energy: -118.554 Base-Backbone interact. energy: -0.073 local terms energy: -125.915761 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -19.459 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -36.205 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: 2, replica: 10 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -387.880712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.880712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.880712 (E_RNA) where: Base-Base interactions energy: -268.482 where: short stacking energy: -113.989 Base-Backbone interact. energy: -0.248 local terms energy: -119.150213 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -22.822 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -33.432 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: 3, replica: 7 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -378.971442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.971442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.971442 (E_RNA) where: Base-Base interactions energy: -256.946 where: short stacking energy: -120.567 Base-Backbone interact. energy: -0.170 local terms energy: -121.855474 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -22.051 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -35.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -332.024779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.024779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.024779 (E_RNA) where: Base-Base interactions energy: -221.342 where: short stacking energy: -94.362 Base-Backbone interact. energy: -0.124 local terms energy: -110.558367 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -25.538 flat angles P-C4'-P energy: -14.014 tors. eta vs tors. theta energy: -24.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -354.691223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.691223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.691223 (E_RNA) where: Base-Base interactions energy: -238.483 where: short stacking energy: -103.285 Base-Backbone interact. energy: 1.360 local terms energy: -117.568199 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -25.892 flat angles P-C4'-P energy: -14.903 tors. eta vs tors. theta energy: -30.228 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: 6, replica: 5 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -292.334792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.334792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.334792 (E_RNA) where: Base-Base interactions energy: -198.429 where: short stacking energy: -82.114 Base-Backbone interact. energy: 3.346 local terms energy: -97.252019 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -19.397 flat angles C4'-P-C4' energy: -22.249 flat angles P-C4'-P energy: -14.536 tors. eta vs tors. theta energy: -22.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -137.649959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.649959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.649959 (E_RNA) where: Base-Base interactions energy: -56.120 where: short stacking energy: -56.120 Base-Backbone interact. energy: -0.215 local terms energy: -81.315085 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -20.102 flat angles C4'-P-C4' energy: -11.546 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: -10.228 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: 6 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -142.633042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.633042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.633042 (E_RNA) where: Base-Base interactions energy: -64.948 where: short stacking energy: -30.635 Base-Backbone interact. energy: -0.674 local terms energy: -77.011120 where: bonds (distance) C4'-P energy: -19.413 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -20.317 flat angles P-C4'-P energy: -11.466 tors. eta vs tors. theta energy: 1.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -122.526782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.526782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.526782 (E_RNA) where: Base-Base interactions energy: -53.425 where: short stacking energy: -32.209 Base-Backbone interact. energy: -0.573 local terms energy: -68.529614 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -15.796 flat angles C4'-P-C4' energy: -17.914 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: -0.592 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: 1 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -103.773721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.773721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.773721 (E_RNA) where: Base-Base interactions energy: -39.357 where: short stacking energy: -32.304 Base-Backbone interact. energy: -0.438 local terms energy: -63.978282 where: bonds (distance) C4'-P energy: -20.531 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -14.549 flat angles P-C4'-P energy: -11.317 tors. eta vs tors. theta energy: 1.989 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: 9 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -386.096327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.096327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.096327 (E_RNA) where: Base-Base interactions energy: -263.146 where: short stacking energy: -114.809 Base-Backbone interact. energy: -0.005 local terms energy: -122.945412 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -21.977 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: -37.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -389.851183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.851183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.851183 (E_RNA) where: Base-Base interactions energy: -268.001 where: short stacking energy: -121.084 Base-Backbone interact. energy: 0.621 local terms energy: -122.471349 where: bonds (distance) C4'-P energy: -16.986 bonds (distance) P-C4' energy: -23.044 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -35.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -374.911153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.911153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.911153 (E_RNA) where: Base-Base interactions energy: -254.043 where: short stacking energy: -117.946 Base-Backbone interact. energy: -0.489 local terms energy: -120.378816 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -20.650 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -14.620 tors. eta vs tors. theta energy: -34.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -369.020886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.020886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.020886 (E_RNA) where: Base-Base interactions energy: -250.722 where: short stacking energy: -110.247 Base-Backbone interact. energy: -0.199 local terms energy: -118.099326 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -24.102 flat angles P-C4'-P energy: -12.547 tors. eta vs tors. theta energy: -34.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -321.822579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.822579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.822579 (E_RNA) where: Base-Base interactions energy: -220.555 where: short stacking energy: -95.531 Base-Backbone interact. energy: -0.104 local terms energy: -101.163616 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -16.587 flat angles C4'-P-C4' energy: -19.962 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -29.714 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: 6, replica: 5 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -305.344361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.344361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.344361 (E_RNA) where: Base-Base interactions energy: -207.294 where: short stacking energy: -88.786 Base-Backbone interact. energy: -0.808 local terms energy: -97.241665 where: bonds (distance) C4'-P energy: -16.165 bonds (distance) P-C4' energy: -21.618 flat angles C4'-P-C4' energy: -23.017 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -18.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -132.197012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.197012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.197012 (E_RNA) where: Base-Base interactions energy: -56.610 where: short stacking energy: -49.034 Base-Backbone interact. energy: -0.606 local terms energy: -74.980199 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -17.708 flat angles P-C4'-P energy: -8.273 tors. eta vs tors. theta energy: -7.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -132.844719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.844719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.844719 (E_RNA) where: Base-Base interactions energy: -61.293 where: short stacking energy: -34.992 Base-Backbone interact. energy: -0.734 local terms energy: -70.818089 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -14.398 flat angles P-C4'-P energy: -13.543 tors. eta vs tors. theta energy: 0.385 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: 6 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -106.483145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.483145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.483145 (E_RNA) where: Base-Base interactions energy: -38.231 where: short stacking energy: -35.654 Base-Backbone interact. energy: -0.614 local terms energy: -67.637722 where: bonds (distance) C4'-P energy: -19.567 bonds (distance) P-C4' energy: -20.261 flat angles C4'-P-C4' energy: -17.260 flat angles P-C4'-P energy: -9.964 tors. eta vs tors. theta energy: -0.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -100.427367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.427367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.427367 (E_RNA) where: Base-Base interactions energy: -36.768 where: short stacking energy: -32.442 Base-Backbone interact. energy: 2.857 local terms energy: -66.516304 where: bonds (distance) C4'-P energy: -14.241 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -15.470 flat angles P-C4'-P energy: -10.307 tors. eta vs tors. theta energy: -2.634 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: 10 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -402.208179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.208179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.208179 (E_RNA) where: Base-Base interactions energy: -273.407 where: short stacking energy: -123.743 Base-Backbone interact. energy: -0.372 local terms energy: -128.429115 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -25.467 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -35.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -390.975986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.975986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.975986 (E_RNA) where: Base-Base interactions energy: -259.680 where: short stacking energy: -118.312 Base-Backbone interact. energy: -0.730 local terms energy: -130.566310 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -14.876 tors. eta vs tors. theta energy: -34.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -384.479303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.479303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.479303 (E_RNA) where: Base-Base interactions energy: -266.488 where: short stacking energy: -115.178 Base-Backbone interact. energy: -0.837 local terms energy: -117.154977 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -22.299 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -31.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -377.690321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.690321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.690321 (E_RNA) where: Base-Base interactions energy: -257.334 where: short stacking energy: -112.278 Base-Backbone interact. energy: -0.830 local terms energy: -119.525998 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -18.575 flat angles C4'-P-C4' energy: -24.022 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -36.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -327.285527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.285527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.285527 (E_RNA) where: Base-Base interactions energy: -219.646 where: short stacking energy: -94.098 Base-Backbone interact. energy: -0.296 local terms energy: -107.343722 where: bonds (distance) C4'-P energy: -22.192 bonds (distance) P-C4' energy: -16.955 flat angles C4'-P-C4' energy: -25.187 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: -27.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -290.914017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.914017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.914017 (E_RNA) where: Base-Base interactions energy: -197.273 where: short stacking energy: -82.838 Base-Backbone interact. energy: -0.231 local terms energy: -93.410088 where: bonds (distance) C4'-P energy: -13.048 bonds (distance) P-C4' energy: -17.034 flat angles C4'-P-C4' energy: -23.167 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -22.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -141.327415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.327415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.327415 (E_RNA) where: Base-Base interactions energy: -72.985 where: short stacking energy: -44.208 Base-Backbone interact. energy: -0.383 local terms energy: -67.959390 where: bonds (distance) C4'-P energy: -18.188 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -18.505 flat angles P-C4'-P energy: -6.490 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: 8, replica: 4 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -120.453736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.453736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.453736 (E_RNA) where: Base-Base interactions energy: -47.276 where: short stacking energy: -33.122 Base-Backbone interact. energy: -0.366 local terms energy: -72.811017 where: bonds (distance) C4'-P energy: -16.477 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -16.700 flat angles P-C4'-P energy: -13.317 tors. eta vs tors. theta energy: -3.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -133.814858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.814858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.814858 (E_RNA) where: Base-Base interactions energy: -60.976 where: short stacking energy: -42.657 Base-Backbone interact. energy: 1.783 local terms energy: -74.622238 where: bonds (distance) C4'-P energy: -15.122 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -19.760 flat angles P-C4'-P energy: -8.541 tors. eta vs tors. theta energy: -6.049 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: 10, replica: 6 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -134.182151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.182151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.182151 (E_RNA) where: Base-Base interactions energy: -79.020 where: short stacking energy: -37.899 Base-Backbone interact. energy: -0.838 local terms energy: -54.324106 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -15.082 flat angles C4'-P-C4' energy: -16.145 flat angles P-C4'-P energy: -2.762 tors. eta vs tors. theta energy: -1.641 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: 10 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -394.601254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.601254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.601254 (E_RNA) where: Base-Base interactions energy: -273.852 where: short stacking energy: -122.385 Base-Backbone interact. energy: -0.089 local terms energy: -120.660874 where: bonds (distance) C4'-P energy: -18.777 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -34.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -391.541395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.541395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.541395 (E_RNA) where: Base-Base interactions energy: -263.431 where: short stacking energy: -119.131 Base-Backbone interact. energy: -0.686 local terms energy: -127.424487 where: bonds (distance) C4'-P energy: -24.129 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -25.463 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -33.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -373.849471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.849471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.849471 (E_RNA) where: Base-Base interactions energy: -258.865 where: short stacking energy: -107.266 Base-Backbone interact. energy: -0.406 local terms energy: -114.578167 where: bonds (distance) C4'-P energy: -17.294 bonds (distance) P-C4' energy: -16.682 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -32.280 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: 7 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -365.501539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.501539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.501539 (E_RNA) where: Base-Base interactions energy: -254.893 where: short stacking energy: -111.238 Base-Backbone interact. energy: -0.002 local terms energy: -110.605566 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -15.206 flat angles C4'-P-C4' energy: -22.296 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -32.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -332.104555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.104555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.104555 (E_RNA) where: Base-Base interactions energy: -217.422 where: short stacking energy: -95.579 Base-Backbone interact. energy: -0.054 local terms energy: -114.628620 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -22.982 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -25.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -310.984174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.984174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.984174 (E_RNA) where: Base-Base interactions energy: -214.640 where: short stacking energy: -92.170 Base-Backbone interact. energy: -0.208 local terms energy: -96.135436 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -17.212 flat angles C4'-P-C4' energy: -19.787 flat angles P-C4'-P energy: -8.373 tors. eta vs tors. theta energy: -28.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -160.145706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.145706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.145706 (E_RNA) where: Base-Base interactions energy: -85.555 where: short stacking energy: -49.246 Base-Backbone interact. energy: 1.000 local terms energy: -75.590768 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -17.461 flat angles P-C4'-P energy: -10.783 tors. eta vs tors. theta energy: -4.786 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: 8, replica: 1 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -144.037312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.037312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.037312 (E_RNA) where: Base-Base interactions energy: -66.253 where: short stacking energy: -40.199 Base-Backbone interact. energy: 2.818 local terms energy: -80.602253 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -22.699 flat angles P-C4'-P energy: -9.050 tors. eta vs tors. theta energy: -3.839 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: 4 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -111.756559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.756559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.756559 (E_RNA) where: Base-Base interactions energy: -47.406 where: short stacking energy: -24.043 Base-Backbone interact. energy: 1.985 local terms energy: -66.335322 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -13.796 flat angles C4'-P-C4' energy: -19.509 flat angles P-C4'-P energy: -13.856 tors. eta vs tors. theta energy: 2.902 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: 6 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -106.875209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.875209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.875209 (E_RNA) where: Base-Base interactions energy: -42.291 where: short stacking energy: -31.439 Base-Backbone interact. energy: -0.064 local terms energy: -64.519537 where: bonds (distance) C4'-P energy: -16.129 bonds (distance) P-C4' energy: -19.619 flat angles C4'-P-C4' energy: -12.876 flat angles P-C4'-P energy: -11.153 tors. eta vs tors. theta energy: -4.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -396.436010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.436010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.436010 (E_RNA) where: Base-Base interactions energy: -268.366 where: short stacking energy: -122.012 Base-Backbone interact. energy: -0.009 local terms energy: -128.061541 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -24.472 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -37.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -386.915199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.915199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.915199 (E_RNA) where: Base-Base interactions energy: -259.283 where: short stacking energy: -113.589 Base-Backbone interact. energy: -0.668 local terms energy: -126.964507 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -25.060 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -36.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -376.702599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.702599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.702599 (E_RNA) where: Base-Base interactions energy: -260.656 where: short stacking energy: -117.245 Base-Backbone interact. energy: -0.119 local terms energy: -115.928042 where: bonds (distance) C4'-P energy: -18.148 bonds (distance) P-C4' energy: -24.650 flat angles C4'-P-C4' energy: -24.232 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -32.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -369.850060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.850060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.850060 (E_RNA) where: Base-Base interactions energy: -251.487 where: short stacking energy: -107.195 Base-Backbone interact. energy: -0.079 local terms energy: -118.284239 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -25.459 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -33.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -355.462207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.462207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.462207 (E_RNA) where: Base-Base interactions energy: -242.628 where: short stacking energy: -101.253 Base-Backbone interact. energy: 0.780 local terms energy: -113.613998 where: bonds (distance) C4'-P energy: -22.706 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -21.188 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -30.214 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: 8 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -335.283360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.283360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.283360 (E_RNA) where: Base-Base interactions energy: -227.589 where: short stacking energy: -94.447 Base-Backbone interact. energy: -0.131 local terms energy: -107.563561 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -18.487 flat angles C4'-P-C4' energy: -25.617 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -25.536 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: 7, replica: 2 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -165.801080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.801080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.801080 (E_RNA) where: Base-Base interactions energy: -89.907 where: short stacking energy: -49.709 Base-Backbone interact. energy: -0.315 local terms energy: -75.579294 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -17.757 flat angles C4'-P-C4' energy: -19.114 flat angles P-C4'-P energy: -12.325 tors. eta vs tors. theta energy: -4.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -130.302598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.302598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.302598 (E_RNA) where: Base-Base interactions energy: -62.153 where: short stacking energy: -33.201 Base-Backbone interact. energy: -1.370 local terms energy: -66.779568 where: bonds (distance) C4'-P energy: -13.281 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -14.929 flat angles P-C4'-P energy: -11.484 tors. eta vs tors. theta energy: -4.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -123.465653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.465653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.465653 (E_RNA) where: Base-Base interactions energy: -49.666 where: short stacking energy: -30.587 Base-Backbone interact. energy: -0.352 local terms energy: -73.447108 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -16.432 flat angles P-C4'-P energy: -14.738 tors. eta vs tors. theta energy: 2.102 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: 4 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -112.566038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.566038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.566038 (E_RNA) where: Base-Base interactions energy: -38.546 where: short stacking energy: -37.175 Base-Backbone interact. energy: -0.088 local terms energy: -73.931614 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -15.612 flat angles P-C4'-P energy: -9.842 tors. eta vs tors. theta energy: -4.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -393.729779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.729779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.729779 (E_RNA) where: Base-Base interactions energy: -264.669 where: short stacking energy: -117.371 Base-Backbone interact. energy: -0.495 local terms energy: -128.565008 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -24.218 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -35.673 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: 10 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -392.937201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.937201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.937201 (E_RNA) where: Base-Base interactions energy: -265.356 where: short stacking energy: -115.924 Base-Backbone interact. energy: 0.190 local terms energy: -127.771757 where: bonds (distance) C4'-P energy: -22.118 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -33.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -362.253045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.253045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.253045 (E_RNA) where: Base-Base interactions energy: -248.958 where: short stacking energy: -105.659 Base-Backbone interact. energy: -0.009 local terms energy: -113.285904 where: bonds (distance) C4'-P energy: -19.863 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -17.076 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -34.067 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: 4, replica: 5 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -336.411106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.411106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.411106 (E_RNA) where: Base-Base interactions energy: -227.608 where: short stacking energy: -92.707 Base-Backbone interact. energy: -0.381 local terms energy: -108.421929 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -26.187 flat angles P-C4'-P energy: -13.392 tors. eta vs tors. theta energy: -27.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -364.806375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.806375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.806375 (E_RNA) where: Base-Base interactions energy: -238.139 where: short stacking energy: -99.737 Base-Backbone interact. energy: -0.008 local terms energy: -126.659022 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -21.789 flat angles C4'-P-C4' energy: -25.110 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -36.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -324.788037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.788037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.788037 (E_RNA) where: Base-Base interactions energy: -220.280 where: short stacking energy: -97.756 Base-Backbone interact. energy: -1.163 local terms energy: -103.345600 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -17.188 flat angles C4'-P-C4' energy: -22.831 flat angles P-C4'-P energy: -13.403 tors. eta vs tors. theta energy: -29.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -140.174456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.174456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.174456 (E_RNA) where: Base-Base interactions energy: -61.472 where: short stacking energy: -57.841 Base-Backbone interact. energy: -0.040 local terms energy: -78.663027 where: bonds (distance) C4'-P energy: -17.483 bonds (distance) P-C4' energy: -20.161 flat angles C4'-P-C4' energy: -22.107 flat angles P-C4'-P energy: -10.089 tors. eta vs tors. theta energy: -8.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -116.769479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.769479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.769479 (E_RNA) where: Base-Base interactions energy: -46.739 where: short stacking energy: -41.600 Base-Backbone interact. energy: -0.112 local terms energy: -69.918321 where: bonds (distance) C4'-P energy: -18.037 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -16.672 flat angles P-C4'-P energy: -13.927 tors. eta vs tors. theta energy: -0.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -114.932722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.932722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.932722 (E_RNA) where: Base-Base interactions energy: -47.860 where: short stacking energy: -36.452 Base-Backbone interact. energy: -0.492 local terms energy: -66.580753 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -16.082 flat angles P-C4'-P energy: -5.300 tors. eta vs tors. theta energy: -3.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -113.685608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.685608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.685608 (E_RNA) where: Base-Base interactions energy: -44.031 where: short stacking energy: -29.498 Base-Backbone interact. energy: -0.256 local terms energy: -69.399345 where: bonds (distance) C4'-P energy: -21.571 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -15.850 flat angles P-C4'-P energy: -11.104 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: 3 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -392.253945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.253945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.253945 (E_RNA) where: Base-Base interactions energy: -265.931 where: short stacking energy: -119.804 Base-Backbone interact. energy: -0.062 local terms energy: -126.260631 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -22.215 flat angles P-C4'-P energy: -16.156 tors. eta vs tors. theta energy: -36.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -387.513654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.513654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.513654 (E_RNA) where: Base-Base interactions energy: -268.105 where: short stacking energy: -114.774 Base-Backbone interact. energy: -0.125 local terms energy: -119.282882 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -22.726 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -32.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -379.998753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.998753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.998753 (E_RNA) where: Base-Base interactions energy: -254.781 where: short stacking energy: -113.562 Base-Backbone interact. energy: 0.022 local terms energy: -125.238995 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -24.354 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -34.674 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: 5 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -333.837798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.837798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.837798 (E_RNA) where: Base-Base interactions energy: -220.330 where: short stacking energy: -93.134 Base-Backbone interact. energy: -1.376 local terms energy: -112.131146 where: bonds (distance) C4'-P energy: -18.712 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -19.084 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -30.924 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: 5, replica: 9 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -367.648615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.648615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.648615 (E_RNA) where: Base-Base interactions energy: -248.160 where: short stacking energy: -113.681 Base-Backbone interact. energy: -0.241 local terms energy: -119.247986 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -18.183 flat angles C4'-P-C4' energy: -25.446 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -36.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -315.751448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.751448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.751448 (E_RNA) where: Base-Base interactions energy: -217.744 where: short stacking energy: -95.697 Base-Backbone interact. energy: -0.409 local terms energy: -97.599186 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -21.180 flat angles P-C4'-P energy: -12.689 tors. eta vs tors. theta energy: -24.559 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: 1 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -140.149215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.149215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.149215 (E_RNA) where: Base-Base interactions energy: -73.722 where: short stacking energy: -43.844 Base-Backbone interact. energy: 1.921 local terms energy: -68.348120 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -10.579 flat angles P-C4'-P energy: -13.204 tors. eta vs tors. theta energy: 2.144 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: 2 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -127.828097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.828097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.828097 (E_RNA) where: Base-Base interactions energy: -53.543 where: short stacking energy: -43.550 Base-Backbone interact. energy: -0.438 local terms energy: -73.847347 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -17.581 flat angles P-C4'-P energy: -9.447 tors. eta vs tors. theta energy: -2.816 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: 4 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -120.739547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.739547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.739547 (E_RNA) where: Base-Base interactions energy: -46.074 where: short stacking energy: -38.277 Base-Backbone interact. energy: -0.276 local terms energy: -74.388998 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -17.298 flat angles P-C4'-P energy: -12.323 tors. eta vs tors. theta energy: -0.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -117.396944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.396944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.396944 (E_RNA) where: Base-Base interactions energy: -41.730 where: short stacking energy: -35.082 Base-Backbone interact. energy: -0.373 local terms energy: -75.293486 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -18.012 flat angles C4'-P-C4' energy: -17.559 flat angles P-C4'-P energy: -13.220 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: 1, replica: 3 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -400.254214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.254214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.254214 (E_RNA) where: Base-Base interactions energy: -267.725 where: short stacking energy: -127.838 Base-Backbone interact. energy: -0.823 local terms energy: -131.706093 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -38.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -383.686846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.686846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.686846 (E_RNA) where: Base-Base interactions energy: -261.462 where: short stacking energy: -116.769 Base-Backbone interact. energy: -0.156 local terms energy: -122.069122 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -25.887 flat angles P-C4'-P energy: -12.761 tors. eta vs tors. theta energy: -35.841 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: 7 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -380.727462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.727462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.727462 (E_RNA) where: Base-Base interactions energy: -257.150 where: short stacking energy: -110.338 Base-Backbone interact. energy: -0.000 local terms energy: -123.577026 where: bonds (distance) C4'-P energy: -17.808 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -26.068 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -35.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -360.832581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.832581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.832581 (E_RNA) where: Base-Base interactions energy: -249.772 where: short stacking energy: -102.938 Base-Backbone interact. energy: -0.028 local terms energy: -111.032046 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -21.817 flat angles C4'-P-C4' energy: -21.164 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -33.520 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: 5 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -306.325390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.325390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.325390 (E_RNA) where: Base-Base interactions energy: -198.508 where: short stacking energy: -79.703 Base-Backbone interact. energy: -0.945 local terms energy: -106.872160 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -22.404 flat angles P-C4'-P energy: -14.917 tors. eta vs tors. theta energy: -22.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -326.055246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.055246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.055246 (E_RNA) where: Base-Base interactions energy: -222.740 where: short stacking energy: -96.200 Base-Backbone interact. energy: -0.077 local terms energy: -103.237926 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -19.218 flat angles P-C4'-P energy: -14.477 tors. eta vs tors. theta energy: -29.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -135.817460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.817460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.817460 (E_RNA) where: Base-Base interactions energy: -59.460 where: short stacking energy: -53.873 Base-Backbone interact. energy: -0.317 local terms energy: -76.040534 where: bonds (distance) C4'-P energy: -16.226 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -16.961 flat angles P-C4'-P energy: -10.046 tors. eta vs tors. theta energy: -10.621 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: 8, replica: 4 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -117.850625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.850625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.850625 (E_RNA) where: Base-Base interactions energy: -42.778 where: short stacking energy: -39.576 Base-Backbone interact. energy: 0.457 local terms energy: -75.529927 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -11.882 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -6.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -132.005493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.005493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.005493 (E_RNA) where: Base-Base interactions energy: -45.416 where: short stacking energy: -33.574 Base-Backbone interact. energy: -0.596 local terms energy: -85.993316 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -18.041 flat angles C4'-P-C4' energy: -19.452 flat angles P-C4'-P energy: -14.381 tors. eta vs tors. theta energy: -11.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -118.374995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.374995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.374995 (E_RNA) where: Base-Base interactions energy: -49.329 where: short stacking energy: -44.244 Base-Backbone interact. energy: -0.265 local terms energy: -68.780773 where: bonds (distance) C4'-P energy: -16.003 bonds (distance) P-C4' energy: -21.719 flat angles C4'-P-C4' energy: -14.584 flat angles P-C4'-P energy: -11.751 tors. eta vs tors. theta energy: -4.723 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: 10 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -395.025850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.025850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.025850 (E_RNA) where: Base-Base interactions energy: -269.534 where: short stacking energy: -114.559 Base-Backbone interact. energy: -0.048 local terms energy: -125.444323 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -24.657 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -32.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -391.821628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.821628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.821628 (E_RNA) where: Base-Base interactions energy: -261.244 where: short stacking energy: -122.352 Base-Backbone interact. energy: -0.731 local terms energy: -129.846627 where: bonds (distance) C4'-P energy: -20.440 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -26.752 flat angles P-C4'-P energy: -19.557 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: 3, replica: 9 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -384.634504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.634504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.634504 (E_RNA) where: Base-Base interactions energy: -259.130 where: short stacking energy: -113.336 Base-Backbone interact. energy: -0.866 local terms energy: -124.638459 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -19.564 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -33.734 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: 7 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -380.668040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.668040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.668040 (E_RNA) where: Base-Base interactions energy: -256.674 where: short stacking energy: -110.904 Base-Backbone interact. energy: -0.001 local terms energy: -123.992958 where: bonds (distance) C4'-P energy: -17.896 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -15.085 tors. eta vs tors. theta energy: -37.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -338.478105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.478105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.478105 (E_RNA) where: Base-Base interactions energy: -241.032 where: short stacking energy: -94.451 Base-Backbone interact. energy: -0.237 local terms energy: -97.208738 where: bonds (distance) C4'-P energy: -14.537 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -21.981 flat angles P-C4'-P energy: -8.330 tors. eta vs tors. theta energy: -26.998 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: 5 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -271.213037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.213037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.213037 (E_RNA) where: Base-Base interactions energy: -177.116 where: short stacking energy: -70.453 Base-Backbone interact. energy: -0.198 local terms energy: -93.899122 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -19.244 flat angles P-C4'-P energy: -13.377 tors. eta vs tors. theta energy: -17.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -142.795054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.795054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.795054 (E_RNA) where: Base-Base interactions energy: -72.121 where: short stacking energy: -48.653 Base-Backbone interact. energy: 0.155 local terms energy: -70.829421 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -12.600 flat angles P-C4'-P energy: -7.260 tors. eta vs tors. theta energy: -8.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -163.891326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.891326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.891326 (E_RNA) where: Base-Base interactions energy: -90.168 where: short stacking energy: -62.627 Base-Backbone interact. energy: -0.158 local terms energy: -73.565323 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -17.901 flat angles C4'-P-C4' energy: -15.329 flat angles P-C4'-P energy: -12.364 tors. eta vs tors. theta energy: -8.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -113.763660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.763660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.763660 (E_RNA) where: Base-Base interactions energy: -44.003 where: short stacking energy: -29.766 Base-Backbone interact. energy: -1.973 local terms energy: -67.787797 where: bonds (distance) C4'-P energy: -25.455 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -12.440 flat angles P-C4'-P energy: -7.254 tors. eta vs tors. theta energy: 1.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -111.145027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.145027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.145027 (E_RNA) where: Base-Base interactions energy: -46.260 where: short stacking energy: -44.598 Base-Backbone interact. energy: -0.412 local terms energy: -64.472681 where: bonds (distance) C4'-P energy: -12.637 bonds (distance) P-C4' energy: -17.408 flat angles C4'-P-C4' energy: -24.486 flat angles P-C4'-P energy: -7.963 tors. eta vs tors. theta energy: -1.978 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: 1, replica: 10 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -398.698701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.698701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.698701 (E_RNA) where: Base-Base interactions energy: -278.973 where: short stacking energy: -124.033 Base-Backbone interact. energy: -0.490 local terms energy: -119.235602 where: bonds (distance) C4'-P energy: -20.163 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -23.751 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -33.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -382.703308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.703308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.703308 (E_RNA) where: Base-Base interactions energy: -258.695 where: short stacking energy: -119.693 Base-Backbone interact. energy: 0.933 local terms energy: -124.941111 where: bonds (distance) C4'-P energy: -27.591 bonds (distance) P-C4' energy: -18.565 flat angles C4'-P-C4' energy: -20.817 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -37.696 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: 3, replica: 9 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -375.249004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.249004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.249004 (E_RNA) where: Base-Base interactions energy: -259.678 where: short stacking energy: -112.862 Base-Backbone interact. energy: -0.017 local terms energy: -115.553976 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -16.002 tors. eta vs tors. theta energy: -32.950 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: 7 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -376.028374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.028374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.028374 (E_RNA) where: Base-Base interactions energy: -266.431 where: short stacking energy: -115.107 Base-Backbone interact. energy: -0.035 local terms energy: -109.561861 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -20.976 flat angles C4'-P-C4' energy: -22.413 flat angles P-C4'-P energy: -11.614 tors. eta vs tors. theta energy: -34.222 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: 8 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -322.808251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.808251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.808251 (E_RNA) where: Base-Base interactions energy: -233.492 where: short stacking energy: -99.615 Base-Backbone interact. energy: -0.026 local terms energy: -89.290299 where: bonds (distance) C4'-P energy: -15.683 bonds (distance) P-C4' energy: -19.647 flat angles C4'-P-C4' energy: -20.203 flat angles P-C4'-P energy: -8.700 tors. eta vs tors. theta energy: -25.058 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: 195 Temperature: 1.150000 Total energy: -285.588054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.588054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.588054 (E_RNA) where: Base-Base interactions energy: -188.582 where: short stacking energy: -76.885 Base-Backbone interact. energy: -0.314 local terms energy: -96.691165 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -12.519 flat angles C4'-P-C4' energy: -23.212 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -20.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -140.619971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.619971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.619971 (E_RNA) where: Base-Base interactions energy: -75.615 where: short stacking energy: -45.369 Base-Backbone interact. energy: -0.728 local terms energy: -64.276802 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -17.717 flat angles C4'-P-C4' energy: -10.116 flat angles P-C4'-P energy: -12.030 tors. eta vs tors. theta energy: -1.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -122.764308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.764308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.764308 (E_RNA) where: Base-Base interactions energy: -49.893 where: short stacking energy: -36.871 Base-Backbone interact. energy: 2.131 local terms energy: -75.002601 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -14.716 flat angles P-C4'-P energy: -14.509 tors. eta vs tors. theta energy: -3.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -123.200050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.200050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.200050 (E_RNA) where: Base-Base interactions energy: -49.912 where: short stacking energy: -37.480 Base-Backbone interact. energy: 0.317 local terms energy: -73.605532 where: bonds (distance) C4'-P energy: -13.899 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -23.030 flat angles P-C4'-P energy: -10.000 tors. eta vs tors. theta energy: -4.354 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: 2 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -112.738568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.738568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.738568 (E_RNA) where: Base-Base interactions energy: -37.776 where: short stacking energy: -30.444 Base-Backbone interact. energy: -0.322 local terms energy: -74.640933 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -12.667 flat angles P-C4'-P energy: -14.520 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: 3 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -395.516753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.516753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.516753 (E_RNA) where: Base-Base interactions energy: -270.528 where: short stacking energy: -123.085 Base-Backbone interact. energy: -0.001 local terms energy: -124.987925 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -24.293 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -37.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -394.285045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.285045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.285045 (E_RNA) where: Base-Base interactions energy: -263.658 where: short stacking energy: -120.325 Base-Backbone interact. energy: -1.008 local terms energy: -129.619020 where: bonds (distance) C4'-P energy: -25.127 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -25.873 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -37.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -372.390637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.390637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.390637 (E_RNA) where: Base-Base interactions energy: -259.960 where: short stacking energy: -114.248 Base-Backbone interact. energy: -0.607 local terms energy: -111.824214 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -19.799 flat angles C4'-P-C4' energy: -19.936 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -35.121 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: 9 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -362.474534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.474534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.474534 (E_RNA) where: Base-Base interactions energy: -241.142 where: short stacking energy: -106.674 Base-Backbone interact. energy: -0.035 local terms energy: -121.297308 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -30.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -313.599215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.599215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.599215 (E_RNA) where: Base-Base interactions energy: -222.626 where: short stacking energy: -89.524 Base-Backbone interact. energy: -0.770 local terms energy: -90.204072 where: bonds (distance) C4'-P energy: -10.741 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -20.996 flat angles P-C4'-P energy: -13.740 tors. eta vs tors. theta energy: -22.261 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: 5 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -301.820291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.820291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.820291 (E_RNA) where: Base-Base interactions energy: -200.537 where: short stacking energy: -80.430 Base-Backbone interact. energy: -0.138 local terms energy: -101.144963 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -19.587 flat angles C4'-P-C4' energy: -19.760 flat angles P-C4'-P energy: -14.991 tors. eta vs tors. theta energy: -22.804 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: 4 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -135.384992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.384992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.384992 (E_RNA) where: Base-Base interactions energy: -72.026 where: short stacking energy: -25.657 Base-Backbone interact. energy: -0.259 local terms energy: -63.099530 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -20.937 flat angles C4'-P-C4' energy: -8.801 flat angles P-C4'-P energy: -15.288 tors. eta vs tors. theta energy: 3.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -113.780436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.780436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.780436 (E_RNA) where: Base-Base interactions energy: -32.854 where: short stacking energy: -32.803 Base-Backbone interact. energy: -0.358 local terms energy: -80.569228 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -16.940 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: 1.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -114.093917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.093917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.093917 (E_RNA) where: Base-Base interactions energy: -32.589 where: short stacking energy: -32.450 Base-Backbone interact. energy: 1.116 local terms energy: -82.620877 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -21.552 flat angles C4'-P-C4' energy: -18.281 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -4.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -109.096059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.096059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.096059 (E_RNA) where: Base-Base interactions energy: -32.029 where: short stacking energy: -34.329 Base-Backbone interact. energy: -0.242 local terms energy: -76.825842 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -17.231 flat angles C4'-P-C4' energy: -15.454 flat angles P-C4'-P energy: -15.042 tors. eta vs tors. theta energy: -5.836 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: 1, replica: 3 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -387.875100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.875100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.875100 (E_RNA) where: Base-Base interactions energy: -261.933 where: short stacking energy: -124.107 Base-Backbone interact. energy: -0.182 local terms energy: -125.760321 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -16.222 tors. eta vs tors. theta energy: -35.234 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: 2, replica: 7 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -390.920629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.920629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.920629 (E_RNA) where: Base-Base interactions energy: -262.970 where: short stacking energy: -119.680 Base-Backbone interact. energy: -0.855 local terms energy: -127.096020 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -24.463 flat angles C4'-P-C4' energy: -24.167 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -36.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -376.948275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.948275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.948275 (E_RNA) where: Base-Base interactions energy: -249.381 where: short stacking energy: -112.013 Base-Backbone interact. energy: -0.488 local terms energy: -127.079452 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -23.760 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -38.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -333.656484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.656484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.656484 (E_RNA) where: Base-Base interactions energy: -227.009 where: short stacking energy: -95.157 Base-Backbone interact. energy: -0.718 local terms energy: -105.929720 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -20.481 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -26.708 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: 9 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -350.290846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.290846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.290846 (E_RNA) where: Base-Base interactions energy: -233.091 where: short stacking energy: -98.706 Base-Backbone interact. energy: 0.100 local terms energy: -117.299795 where: bonds (distance) C4'-P energy: -24.403 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -23.069 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: -29.556 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: 5 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -293.732817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.732817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.732817 (E_RNA) where: Base-Base interactions energy: -197.947 where: short stacking energy: -88.337 Base-Backbone interact. energy: -0.099 local terms energy: -95.687391 where: bonds (distance) C4'-P energy: -16.470 bonds (distance) P-C4' energy: -16.924 flat angles C4'-P-C4' energy: -19.142 flat angles P-C4'-P energy: -13.438 tors. eta vs tors. theta energy: -29.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -142.008916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.008916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.008916 (E_RNA) where: Base-Base interactions energy: -52.404 where: short stacking energy: -36.151 Base-Backbone interact. energy: -0.506 local terms energy: -89.099009 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -18.036 flat angles C4'-P-C4' energy: -20.809 flat angles P-C4'-P energy: -14.961 tors. eta vs tors. theta energy: -10.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -128.809295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.809295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.809295 (E_RNA) where: Base-Base interactions energy: -59.789 where: short stacking energy: -37.378 Base-Backbone interact. energy: -0.378 local terms energy: -68.642147 where: bonds (distance) C4'-P energy: -18.082 bonds (distance) P-C4' energy: -20.015 flat angles C4'-P-C4' energy: -17.038 flat angles P-C4'-P energy: -13.891 tors. eta vs tors. theta energy: 0.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -107.461766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.461766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.461766 (E_RNA) where: Base-Base interactions energy: -36.772 where: short stacking energy: -33.086 Base-Backbone interact. energy: -0.456 local terms energy: -70.233345 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -16.942 flat angles P-C4'-P energy: -11.142 tors. eta vs tors. theta energy: -0.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -106.360751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.360751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.360751 (E_RNA) where: Base-Base interactions energy: -27.459 where: short stacking energy: -21.926 Base-Backbone interact. energy: -0.455 local terms energy: -78.447461 where: bonds (distance) C4'-P energy: -16.189 bonds (distance) P-C4' energy: -20.994 flat angles C4'-P-C4' energy: -23.781 flat angles P-C4'-P energy: -13.282 tors. eta vs tors. theta energy: -4.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -382.684457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.684457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.684457 (E_RNA) where: Base-Base interactions energy: -264.830 where: short stacking energy: -117.635 Base-Backbone interact. energy: 1.446 local terms energy: -119.299886 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -19.300 flat angles C4'-P-C4' energy: -24.518 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -35.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -379.659885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.659885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.659885 (E_RNA) where: Base-Base interactions energy: -256.390 where: short stacking energy: -109.448 Base-Backbone interact. energy: -0.005 local terms energy: -123.264634 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -25.097 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -35.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -383.558412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.558412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.558412 (E_RNA) where: Base-Base interactions energy: -254.743 where: short stacking energy: -116.196 Base-Backbone interact. energy: -0.679 local terms energy: -128.136995 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -26.017 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -35.698 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: 4, replica: 8 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -329.122303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.122303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.122303 (E_RNA) where: Base-Base interactions energy: -216.794 where: short stacking energy: -90.470 Base-Backbone interact. energy: -0.444 local terms energy: -111.883374 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -20.866 flat angles C4'-P-C4' energy: -24.641 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -23.883 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: 9 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -370.318243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.318243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.318243 (E_RNA) where: Base-Base interactions energy: -255.386 where: short stacking energy: -114.428 Base-Backbone interact. energy: -1.005 local terms energy: -113.926941 where: bonds (distance) C4'-P energy: -16.794 bonds (distance) P-C4' energy: -18.661 flat angles C4'-P-C4' energy: -25.465 flat angles P-C4'-P energy: -16.632 tors. eta vs tors. theta energy: -36.375 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: 5 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -286.087634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.087634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.087634 (E_RNA) where: Base-Base interactions energy: -189.800 where: short stacking energy: -83.406 Base-Backbone interact. energy: -0.661 local terms energy: -95.626037 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -20.245 flat angles C4'-P-C4' energy: -18.286 flat angles P-C4'-P energy: -12.634 tors. eta vs tors. theta energy: -21.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -141.132422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.132422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.132422 (E_RNA) where: Base-Base interactions energy: -64.363 where: short stacking energy: -43.544 Base-Backbone interact. energy: 0.377 local terms energy: -77.146386 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -19.241 flat angles C4'-P-C4' energy: -17.173 flat angles P-C4'-P energy: -14.334 tors. eta vs tors. theta energy: -3.179 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: 8, replica: 4 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -117.767168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.767168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.767168 (E_RNA) where: Base-Base interactions energy: -53.640 where: short stacking energy: -42.772 Base-Backbone interact. energy: 0.216 local terms energy: -64.343162 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -13.061 flat angles P-C4'-P energy: -8.356 tors. eta vs tors. theta energy: -4.358 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: 2 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -124.820927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.820927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.820927 (E_RNA) where: Base-Base interactions energy: -50.892 where: short stacking energy: -37.061 Base-Backbone interact. energy: -0.895 local terms energy: -73.034585 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -22.638 flat angles P-C4'-P energy: -5.898 tors. eta vs tors. theta energy: -0.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -108.123140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.123140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.123140 (E_RNA) where: Base-Base interactions energy: -35.495 where: short stacking energy: -35.495 Base-Backbone interact. energy: 0.948 local terms energy: -73.575751 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -16.970 flat angles C4'-P-C4' energy: -21.877 flat angles P-C4'-P energy: -12.374 tors. eta vs tors. theta energy: -1.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -394.947633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.947633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.947633 (E_RNA) where: Base-Base interactions energy: -263.732 where: short stacking energy: -118.096 Base-Backbone interact. energy: -0.004 local terms energy: -131.211642 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -37.831 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: 10 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -389.559766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.559766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.559766 (E_RNA) where: Base-Base interactions energy: -260.711 where: short stacking energy: -121.544 Base-Backbone interact. energy: -0.287 local terms energy: -128.561979 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -24.829 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -36.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -386.657635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.657635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.657635 (E_RNA) where: Base-Base interactions energy: -262.033 where: short stacking energy: -113.926 Base-Backbone interact. energy: -0.165 local terms energy: -124.459604 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -22.078 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -34.270 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: 4, replica: 9 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -367.269521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.269521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.269521 (E_RNA) where: Base-Base interactions energy: -249.128 where: short stacking energy: -112.073 Base-Backbone interact. energy: -2.953 local terms energy: -115.188133 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -17.070 flat angles C4'-P-C4' energy: -23.841 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -35.040 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: 8 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -335.063879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.063879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.063879 (E_RNA) where: Base-Base interactions energy: -230.393 where: short stacking energy: -95.973 Base-Backbone interact. energy: -0.331 local terms energy: -104.339458 where: bonds (distance) C4'-P energy: -15.391 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -20.333 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -25.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -285.334209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.334209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.334209 (E_RNA) where: Base-Base interactions energy: -182.368 where: short stacking energy: -92.212 Base-Backbone interact. energy: -0.136 local terms energy: -102.830323 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -18.380 flat angles C4'-P-C4' energy: -19.218 flat angles P-C4'-P energy: -15.140 tors. eta vs tors. theta energy: -28.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -186.493973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.493973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.493973 (E_RNA) where: Base-Base interactions energy: -98.351 where: short stacking energy: -69.999 Base-Backbone interact. energy: -0.014 local terms energy: -88.127987 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -19.597 flat angles P-C4'-P energy: -12.059 tors. eta vs tors. theta energy: -18.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -111.150104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.150104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.150104 (E_RNA) where: Base-Base interactions energy: -44.028 where: short stacking energy: -35.444 Base-Backbone interact. energy: -0.354 local terms energy: -66.768154 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -20.273 flat angles C4'-P-C4' energy: -19.435 flat angles P-C4'-P energy: -11.435 tors. eta vs tors. theta energy: 5.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -120.809533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.809533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.809533 (E_RNA) where: Base-Base interactions energy: -53.167 where: short stacking energy: -38.916 Base-Backbone interact. energy: -0.574 local terms energy: -67.068766 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -15.722 flat angles P-C4'-P energy: -4.562 tors. eta vs tors. theta energy: -1.112 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: 1 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -101.981312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.981312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.981312 (E_RNA) where: Base-Base interactions energy: -30.025 where: short stacking energy: -26.171 Base-Backbone interact. energy: 1.328 local terms energy: -73.284689 where: bonds (distance) C4'-P energy: -17.026 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -16.799 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: 0.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -393.333437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.333437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.333437 (E_RNA) where: Base-Base interactions energy: -267.816 where: short stacking energy: -128.642 Base-Backbone interact. energy: -0.413 local terms energy: -125.104338 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -20.904 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -37.256 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: 3 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -384.150688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.150688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.150688 (E_RNA) where: Base-Base interactions energy: -265.945 where: short stacking energy: -116.019 Base-Backbone interact. energy: -0.445 local terms energy: -117.760507 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -14.677 flat angles C4'-P-C4' energy: -24.948 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -36.185 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: 3, replica: 7 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -381.035263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.035263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.035263 (E_RNA) where: Base-Base interactions energy: -260.095 where: short stacking energy: -119.837 Base-Backbone interact. energy: 1.140 local terms energy: -122.080893 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -21.058 flat angles C4'-P-C4' energy: -22.962 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -35.886 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: 9 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -362.474610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.474610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.474610 (E_RNA) where: Base-Base interactions energy: -255.099 where: short stacking energy: -108.916 Base-Backbone interact. energy: -0.002 local terms energy: -107.373449 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -23.487 flat angles P-C4'-P energy: -7.711 tors. eta vs tors. theta energy: -32.591 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: 200 Temperature: 1.100000 Total energy: -330.942462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.942462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.942462 (E_RNA) where: Base-Base interactions energy: -221.172 where: short stacking energy: -88.713 Base-Backbone interact. energy: -0.413 local terms energy: -109.357435 where: bonds (distance) C4'-P energy: -19.110 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -22.957 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -22.860 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: 6, replica: 5 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -306.005828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.005828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.005828 (E_RNA) where: Base-Base interactions energy: -205.162 where: short stacking energy: -86.012 Base-Backbone interact. energy: -0.709 local terms energy: -100.135542 where: bonds (distance) C4'-P energy: -16.141 bonds (distance) P-C4' energy: -20.350 flat angles C4'-P-C4' energy: -23.572 flat angles P-C4'-P energy: -12.924 tors. eta vs tors. theta energy: -27.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -149.699450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.699450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.699450 (E_RNA) where: Base-Base interactions energy: -71.027 where: short stacking energy: -48.727 Base-Backbone interact. energy: -0.213 local terms energy: -78.460143 where: bonds (distance) C4'-P energy: -24.084 bonds (distance) P-C4' energy: -21.021 flat angles C4'-P-C4' energy: -16.494 flat angles P-C4'-P energy: -4.789 tors. eta vs tors. theta energy: -12.072 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: 6 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -145.491932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.491932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.491932 (E_RNA) where: Base-Base interactions energy: -70.431 where: short stacking energy: -47.948 Base-Backbone interact. energy: 1.400 local terms energy: -76.461218 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -19.382 flat angles P-C4'-P energy: -11.162 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: 1 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -123.112826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.112826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.112826 (E_RNA) where: Base-Base interactions energy: -37.354 where: short stacking energy: -37.354 Base-Backbone interact. energy: -0.776 local terms energy: -84.983492 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -20.283 flat angles P-C4'-P energy: -11.447 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: 10, replica: 4 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -114.076329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.076329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.076329 (E_RNA) where: Base-Base interactions energy: -45.528 where: short stacking energy: -33.329 Base-Backbone interact. energy: -0.272 local terms energy: -68.275938 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -19.602 flat angles C4'-P-C4' energy: -13.810 flat angles P-C4'-P energy: -12.250 tors. eta vs tors. theta energy: -2.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -400.101309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.101309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.101309 (E_RNA) where: Base-Base interactions energy: -270.657 where: short stacking energy: -118.809 Base-Backbone interact. energy: -0.001 local terms energy: -129.443429 where: bonds (distance) C4'-P energy: -19.786 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -34.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -390.939414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.939414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.939414 (E_RNA) where: Base-Base interactions energy: -267.633 where: short stacking energy: -113.931 Base-Backbone interact. energy: -0.612 local terms energy: -122.693866 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -23.504 flat angles P-C4'-P energy: -13.508 tors. eta vs tors. theta energy: -35.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -383.042771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.042771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.042771 (E_RNA) where: Base-Base interactions energy: -262.325 where: short stacking energy: -121.199 Base-Backbone interact. energy: 0.737 local terms energy: -121.454306 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -21.731 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -33.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -344.197734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.197734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.197734 (E_RNA) where: Base-Base interactions energy: -227.856 where: short stacking energy: -97.682 Base-Backbone interact. energy: -0.726 local terms energy: -115.615607 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -23.915 flat angles P-C4'-P energy: -13.343 tors. eta vs tors. theta energy: -27.818 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: 5, replica: 9 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -363.011101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.011101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.011101 (E_RNA) where: Base-Base interactions energy: -248.244 where: short stacking energy: -106.048 Base-Backbone interact. energy: -0.018 local terms energy: -114.748924 where: bonds (distance) C4'-P energy: -14.291 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -25.161 flat angles P-C4'-P energy: -17.118 tors. eta vs tors. theta energy: -35.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -296.785347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.785347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.785347 (E_RNA) where: Base-Base interactions energy: -191.631 where: short stacking energy: -87.585 Base-Backbone interact. energy: -0.267 local terms energy: -104.887566 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -21.001 flat angles C4'-P-C4' energy: -25.545 flat angles P-C4'-P energy: -12.688 tors. eta vs tors. theta energy: -26.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -177.212092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.212092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.212092 (E_RNA) where: Base-Base interactions energy: -102.260 where: short stacking energy: -47.846 Base-Backbone interact. energy: 0.218 local terms energy: -75.169212 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -16.462 flat angles P-C4'-P energy: -7.999 tors. eta vs tors. theta energy: -7.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -114.281060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.281060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.281060 (E_RNA) where: Base-Base interactions energy: -38.467 where: short stacking energy: -38.467 Base-Backbone interact. energy: -0.167 local terms energy: -75.646217 where: bonds (distance) C4'-P energy: -14.462 bonds (distance) P-C4' energy: -20.785 flat angles C4'-P-C4' energy: -20.053 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: -7.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -127.230972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.230972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.230972 (E_RNA) where: Base-Base interactions energy: -58.064 where: short stacking energy: -30.445 Base-Backbone interact. energy: 0.153 local terms energy: -69.320336 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -9.187 flat angles P-C4'-P energy: -12.612 tors. eta vs tors. theta energy: -1.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -107.327784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.327784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.327784 (E_RNA) where: Base-Base interactions energy: -40.328 where: short stacking energy: -37.857 Base-Backbone interact. energy: -0.314 local terms energy: -66.685082 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -14.731 flat angles P-C4'-P energy: -7.215 tors. eta vs tors. theta energy: -0.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -384.884452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.884452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.884452 (E_RNA) where: Base-Base interactions energy: -260.113 where: short stacking energy: -114.093 Base-Backbone interact. energy: -0.002 local terms energy: -124.770073 where: bonds (distance) C4'-P energy: -21.224 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -35.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -395.404685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.404685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.404685 (E_RNA) where: Base-Base interactions energy: -272.324 where: short stacking energy: -121.360 Base-Backbone interact. energy: -0.299 local terms energy: -122.781443 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -33.751 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: 8 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -346.560059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.560059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.560059 (E_RNA) where: Base-Base interactions energy: -227.462 where: short stacking energy: -96.562 Base-Backbone interact. energy: -0.125 local terms energy: -118.973636 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -22.594 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -30.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -374.340120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.340120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.340120 (E_RNA) where: Base-Base interactions energy: -252.754 where: short stacking energy: -121.465 Base-Backbone interact. energy: -0.000 local terms energy: -121.586042 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -21.832 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -33.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -367.936382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.936382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.936382 (E_RNA) where: Base-Base interactions energy: -247.943 where: short stacking energy: -107.224 Base-Backbone interact. energy: -0.056 local terms energy: -119.937170 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -20.864 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -33.789 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: 5 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -276.361884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.361884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.361884 (E_RNA) where: Base-Base interactions energy: -186.098 where: short stacking energy: -79.407 Base-Backbone interact. energy: -0.410 local terms energy: -89.853782 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -14.552 flat angles C4'-P-C4' energy: -18.236 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -17.698 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: 7, replica: 1 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -141.367535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.367535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.367535 (E_RNA) where: Base-Base interactions energy: -65.362 where: short stacking energy: -48.372 Base-Backbone interact. energy: -1.537 local terms energy: -74.468532 where: bonds (distance) C4'-P energy: -15.824 bonds (distance) P-C4' energy: -16.816 flat angles C4'-P-C4' energy: -20.024 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -6.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -184.879750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.879750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.879750 (E_RNA) where: Base-Base interactions energy: -99.238 where: short stacking energy: -47.187 Base-Backbone interact. energy: -0.136 local terms energy: -85.505829 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -16.480 flat angles P-C4'-P energy: -14.437 tors. eta vs tors. theta energy: -7.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -129.967103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.967103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.967103 (E_RNA) where: Base-Base interactions energy: -70.594 where: short stacking energy: -44.394 Base-Backbone interact. energy: 1.776 local terms energy: -61.149538 where: bonds (distance) C4'-P energy: -17.635 bonds (distance) P-C4' energy: -14.054 flat angles C4'-P-C4' energy: -18.330 flat angles P-C4'-P energy: -7.139 tors. eta vs tors. theta energy: -3.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -99.404469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.404469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.404469 (E_RNA) where: Base-Base interactions energy: -30.436 where: short stacking energy: -20.140 Base-Backbone interact. energy: -0.375 local terms energy: -68.593336 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -17.468 flat angles C4'-P-C4' energy: -17.457 flat angles P-C4'-P energy: -14.263 tors. eta vs tors. theta energy: 4.650 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: 3 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -406.766429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.766429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.766429 (E_RNA) where: Base-Base interactions energy: -274.425 where: short stacking energy: -123.400 Base-Backbone interact. energy: -0.018 local terms energy: -132.323123 where: bonds (distance) C4'-P energy: -19.637 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -26.435 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -39.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -394.705183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.705183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.705183 (E_RNA) where: Base-Base interactions energy: -271.240 where: short stacking energy: -122.091 Base-Backbone interact. energy: -0.024 local terms energy: -123.440914 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -23.418 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -36.674 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: 3, replica: 8 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -336.568634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.568634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.568634 (E_RNA) where: Base-Base interactions energy: -228.376 where: short stacking energy: -98.814 Base-Backbone interact. energy: -0.030 local terms energy: -108.162329 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -17.940 flat angles C4'-P-C4' energy: -24.000 flat angles P-C4'-P energy: -14.290 tors. eta vs tors. theta energy: -30.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -370.806257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.806257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.806257 (E_RNA) where: Base-Base interactions energy: -262.323 where: short stacking energy: -114.475 Base-Backbone interact. energy: -0.042 local terms energy: -108.441133 where: bonds (distance) C4'-P energy: -16.949 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -21.816 flat angles P-C4'-P energy: -14.795 tors. eta vs tors. theta energy: -34.051 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: 5, replica: 7 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -370.363963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.363963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.363963 (E_RNA) where: Base-Base interactions energy: -252.800 where: short stacking energy: -110.780 Base-Backbone interact. energy: 0.574 local terms energy: -118.138136 where: bonds (distance) C4'-P energy: -17.441 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -24.447 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -35.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -294.381956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.381956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.381956 (E_RNA) where: Base-Base interactions energy: -199.325 where: short stacking energy: -77.888 Base-Backbone interact. energy: -1.565 local terms energy: -93.491937 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -17.835 flat angles C4'-P-C4' energy: -21.200 flat angles P-C4'-P energy: -12.764 tors. eta vs tors. theta energy: -21.719 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: 7, replica: 1 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -132.415942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.415942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.415942 (E_RNA) where: Base-Base interactions energy: -50.826 where: short stacking energy: -43.739 Base-Backbone interact. energy: 0.233 local terms energy: -81.823132 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -20.761 flat angles P-C4'-P energy: -11.273 tors. eta vs tors. theta energy: -5.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -198.563930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.563930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.563930 (E_RNA) where: Base-Base interactions energy: -118.643 where: short stacking energy: -56.889 Base-Backbone interact. energy: -0.511 local terms energy: -79.410374 where: bonds (distance) C4'-P energy: -15.994 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -23.284 flat angles P-C4'-P energy: -13.963 tors. eta vs tors. theta energy: -5.209 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: 4 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -115.385275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.385275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.385275 (E_RNA) where: Base-Base interactions energy: -39.278 where: short stacking energy: -36.379 Base-Backbone interact. energy: -0.196 local terms energy: -75.911053 where: bonds (distance) C4'-P energy: -17.113 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -24.672 flat angles P-C4'-P energy: -12.926 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: 10, replica: 6 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -110.310260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.310260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.310260 (E_RNA) where: Base-Base interactions energy: -32.739 where: short stacking energy: -32.739 Base-Backbone interact. energy: 1.946 local terms energy: -79.517368 where: bonds (distance) C4'-P energy: -14.891 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -18.654 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -7.220 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: 1, replica: 3 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -395.212594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.212594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.212594 (E_RNA) where: Base-Base interactions energy: -265.059 where: short stacking energy: -116.188 Base-Backbone interact. energy: -0.001 local terms energy: -130.152945 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -23.574 flat angles C4'-P-C4' energy: -24.539 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -37.355 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: 10 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -382.003490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.003490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.003490 (E_RNA) where: Base-Base interactions energy: -256.883 where: short stacking energy: -121.823 Base-Backbone interact. energy: -0.042 local terms energy: -125.078581 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -25.074 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -37.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -378.789836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.789836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.789836 (E_RNA) where: Base-Base interactions energy: -260.122 where: short stacking energy: -119.692 Base-Backbone interact. energy: -0.098 local terms energy: -118.570054 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -25.236 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -35.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -318.111005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.111005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.111005 (E_RNA) where: Base-Base interactions energy: -219.851 where: short stacking energy: -93.983 Base-Backbone interact. energy: -0.712 local terms energy: -97.548257 where: bonds (distance) C4'-P energy: -15.953 bonds (distance) P-C4' energy: -19.049 flat angles C4'-P-C4' energy: -24.397 flat angles P-C4'-P energy: -10.868 tors. eta vs tors. theta energy: -27.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -356.472906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.472906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.472906 (E_RNA) where: Base-Base interactions energy: -237.505 where: short stacking energy: -105.451 Base-Backbone interact. energy: -0.010 local terms energy: -118.958042 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -26.188 flat angles P-C4'-P energy: -14.315 tors. eta vs tors. theta energy: -32.822 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: 6, replica: 5 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -281.112533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.112533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.112533 (E_RNA) where: Base-Base interactions energy: -191.627 where: short stacking energy: -73.759 Base-Backbone interact. energy: 1.060 local terms energy: -90.545456 where: bonds (distance) C4'-P energy: -10.915 bonds (distance) P-C4' energy: -20.012 flat angles C4'-P-C4' energy: -22.373 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -18.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -195.707235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.707235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.707235 (E_RNA) where: Base-Base interactions energy: -111.987 where: short stacking energy: -64.285 Base-Backbone interact. energy: -0.271 local terms energy: -83.448652 where: bonds (distance) C4'-P energy: -19.217 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -16.241 flat angles P-C4'-P energy: -9.536 tors. eta vs tors. theta energy: -15.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -132.684833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.684833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.684833 (E_RNA) where: Base-Base interactions energy: -52.595 where: short stacking energy: -41.211 Base-Backbone interact. energy: -1.594 local terms energy: -78.495501 where: bonds (distance) C4'-P energy: -18.435 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -16.993 flat angles P-C4'-P energy: -17.072 tors. eta vs tors. theta energy: -2.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -120.756622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.756622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.756622 (E_RNA) where: Base-Base interactions energy: -50.882 where: short stacking energy: -42.628 Base-Backbone interact. energy: -0.489 local terms energy: -69.386093 where: bonds (distance) C4'-P energy: -16.677 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -20.197 flat angles P-C4'-P energy: -5.456 tors. eta vs tors. theta energy: -10.202 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: 4 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -121.601390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.601390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.601390 (E_RNA) where: Base-Base interactions energy: -50.664 where: short stacking energy: -23.763 Base-Backbone interact. energy: -0.272 local terms energy: -70.665007 where: bonds (distance) C4'-P energy: -22.304 bonds (distance) P-C4' energy: -19.332 flat angles C4'-P-C4' energy: -18.865 flat angles P-C4'-P energy: -6.618 tors. eta vs tors. theta energy: -3.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -398.689913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.689913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.689913 (E_RNA) where: Base-Base interactions energy: -274.384 where: short stacking energy: -125.442 Base-Backbone interact. energy: -0.865 local terms energy: -123.440705 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -23.079 flat angles P-C4'-P energy: -16.167 tors. eta vs tors. theta energy: -37.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -390.654585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.654585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.654585 (E_RNA) where: Base-Base interactions energy: -256.201 where: short stacking energy: -119.111 Base-Backbone interact. energy: -1.160 local terms energy: -133.294296 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -24.109 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -38.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -369.270779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.270779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.270779 (E_RNA) where: Base-Base interactions energy: -254.192 where: short stacking energy: -110.583 Base-Backbone interact. energy: -0.149 local terms energy: -114.930288 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -21.973 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -35.321 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: 4, replica: 7 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -360.509146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.509146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.509146 (E_RNA) where: Base-Base interactions energy: -247.919 where: short stacking energy: -112.503 Base-Backbone interact. energy: 0.863 local terms energy: -113.452413 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -21.444 flat angles C4'-P-C4' energy: -23.213 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -28.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -317.160688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.160688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.160688 (E_RNA) where: Base-Base interactions energy: -210.016 where: short stacking energy: -85.344 Base-Backbone interact. energy: 0.519 local terms energy: -107.663582 where: bonds (distance) C4'-P energy: -17.644 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -25.061 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -27.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -281.719228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.719228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.719228 (E_RNA) where: Base-Base interactions energy: -188.596 where: short stacking energy: -80.128 Base-Backbone interact. energy: -0.148 local terms energy: -92.975523 where: bonds (distance) C4'-P energy: -14.444 bonds (distance) P-C4' energy: -20.432 flat angles C4'-P-C4' energy: -18.938 flat angles P-C4'-P energy: -11.636 tors. eta vs tors. theta energy: -27.526 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: 7, replica: 2 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -252.743100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.743100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.743100 (E_RNA) where: Base-Base interactions energy: -151.609 where: short stacking energy: -81.600 Base-Backbone interact. energy: 0.153 local terms energy: -101.287408 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -16.580 flat angles P-C4'-P energy: -15.754 tors. eta vs tors. theta energy: -23.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -120.470778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.470778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.470778 (E_RNA) where: Base-Base interactions energy: -48.666 where: short stacking energy: -36.275 Base-Backbone interact. energy: -1.136 local terms energy: -70.669018 where: bonds (distance) C4'-P energy: -15.477 bonds (distance) P-C4' energy: -20.656 flat angles C4'-P-C4' energy: -15.864 flat angles P-C4'-P energy: -13.998 tors. eta vs tors. theta energy: -4.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -123.403569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.403569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.403569 (E_RNA) where: Base-Base interactions energy: -42.636 where: short stacking energy: -25.453 Base-Backbone interact. energy: -0.251 local terms energy: -80.517420 where: bonds (distance) C4'-P energy: -17.164 bonds (distance) P-C4' energy: -14.450 flat angles C4'-P-C4' energy: -20.489 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -9.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -104.533849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.533849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.533849 (E_RNA) where: Base-Base interactions energy: -32.035 where: short stacking energy: -27.730 Base-Backbone interact. energy: -0.114 local terms energy: -72.384468 where: bonds (distance) C4'-P energy: -18.771 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -19.328 flat angles P-C4'-P energy: -11.192 tors. eta vs tors. theta energy: -0.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -392.574697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.574697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.574697 (E_RNA) where: Base-Base interactions energy: -272.265 where: short stacking energy: -121.940 Base-Backbone interact. energy: -0.005 local terms energy: -120.305032 where: bonds (distance) C4'-P energy: -23.674 bonds (distance) P-C4' energy: -20.285 flat angles C4'-P-C4' energy: -26.747 flat angles P-C4'-P energy: -14.644 tors. eta vs tors. theta energy: -34.956 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: 3 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -389.760985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.760985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.760985 (E_RNA) where: Base-Base interactions energy: -262.495 where: short stacking energy: -115.444 Base-Backbone interact. energy: -0.358 local terms energy: -126.907504 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -24.777 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -37.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -377.346814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.346814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.346814 (E_RNA) where: Base-Base interactions energy: -252.347 where: short stacking energy: -108.048 Base-Backbone interact. energy: -0.623 local terms energy: -124.376630 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -15.218 flat angles C4'-P-C4' energy: -25.434 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -38.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -372.402114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.402114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.402114 (E_RNA) where: Base-Base interactions energy: -245.323 where: short stacking energy: -105.999 Base-Backbone interact. energy: -0.790 local terms energy: -126.289586 where: bonds (distance) C4'-P energy: -22.631 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -33.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -332.422341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.422341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.422341 (E_RNA) where: Base-Base interactions energy: -230.106 where: short stacking energy: -92.501 Base-Backbone interact. energy: -0.338 local terms energy: -101.977827 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -22.447 flat angles P-C4'-P energy: -9.172 tors. eta vs tors. theta energy: -28.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -296.402845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.402845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.402845 (E_RNA) where: Base-Base interactions energy: -201.557 where: short stacking energy: -85.199 Base-Backbone interact. energy: -0.568 local terms energy: -94.277271 where: bonds (distance) C4'-P energy: -18.757 bonds (distance) P-C4' energy: -15.927 flat angles C4'-P-C4' energy: -25.506 flat angles P-C4'-P energy: -11.381 tors. eta vs tors. theta energy: -22.706 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: 2 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -246.437960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.437960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.437960 (E_RNA) where: Base-Base interactions energy: -148.364 where: short stacking energy: -61.002 Base-Backbone interact. energy: 0.279 local terms energy: -98.352398 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -20.646 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -17.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -143.084946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.084946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.084946 (E_RNA) where: Base-Base interactions energy: -60.828 where: short stacking energy: -40.596 Base-Backbone interact. energy: -2.387 local terms energy: -79.870457 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -21.439 flat angles P-C4'-P energy: -14.157 tors. eta vs tors. theta energy: 1.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -150.221892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.221892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.221892 (E_RNA) where: Base-Base interactions energy: -83.885 where: short stacking energy: -56.161 Base-Backbone interact. energy: -0.031 local terms energy: -66.306208 where: bonds (distance) C4'-P energy: -14.760 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -19.141 flat angles P-C4'-P energy: -5.823 tors. eta vs tors. theta energy: -6.154 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: 10, replica: 1 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -105.462926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.462926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.462926 (E_RNA) where: Base-Base interactions energy: -36.610 where: short stacking energy: -26.591 Base-Backbone interact. energy: -0.530 local terms energy: -68.322360 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -18.142 flat angles P-C4'-P energy: -6.118 tors. eta vs tors. theta energy: 1.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -393.801533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.801533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.801533 (E_RNA) where: Base-Base interactions energy: -278.730 where: short stacking energy: -118.596 Base-Backbone interact. energy: -0.083 local terms energy: -114.988225 where: bonds (distance) C4'-P energy: -12.790 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -24.597 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -35.162 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: 9 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -386.093711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.093711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.093711 (E_RNA) where: Base-Base interactions energy: -261.245 where: short stacking energy: -114.466 Base-Backbone interact. energy: -0.008 local terms energy: -124.840863 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -20.909 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -38.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -375.404476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.404476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.404476 (E_RNA) where: Base-Base interactions energy: -249.927 where: short stacking energy: -111.716 Base-Backbone interact. energy: -0.012 local terms energy: -125.464847 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -23.948 flat angles P-C4'-P energy: -18.113 tors. eta vs tors. theta energy: -34.591 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: 4, replica: 8 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -340.686990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.686990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.686990 (E_RNA) where: Base-Base interactions energy: -229.486 where: short stacking energy: -102.703 Base-Backbone interact. energy: -0.951 local terms energy: -110.250161 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -20.428 flat angles C4'-P-C4' energy: -22.819 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -27.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -362.969250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.969250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.969250 (E_RNA) where: Base-Base interactions energy: -252.305 where: short stacking energy: -106.698 Base-Backbone interact. energy: -0.162 local terms energy: -110.502315 where: bonds (distance) C4'-P energy: -17.001 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -25.011 flat angles P-C4'-P energy: -12.281 tors. eta vs tors. theta energy: -31.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -282.292163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.292163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.292163 (E_RNA) where: Base-Base interactions energy: -184.329 where: short stacking energy: -75.789 Base-Backbone interact. energy: 0.098 local terms energy: -98.061600 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -22.068 flat angles C4'-P-C4' energy: -22.553 flat angles P-C4'-P energy: -16.002 tors. eta vs tors. theta energy: -19.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -248.207769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.207769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.207769 (E_RNA) where: Base-Base interactions energy: -159.620 where: short stacking energy: -69.995 Base-Backbone interact. energy: -0.189 local terms energy: -88.399419 where: bonds (distance) C4'-P energy: -16.128 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -24.721 flat angles P-C4'-P energy: -15.715 tors. eta vs tors. theta energy: -12.248 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: 6 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -201.085864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.085864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.085864 (E_RNA) where: Base-Base interactions energy: -121.370 where: short stacking energy: -48.775 Base-Backbone interact. energy: -0.412 local terms energy: -79.304048 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -16.917 flat angles P-C4'-P energy: -14.630 tors. eta vs tors. theta energy: -3.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -125.088853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.088853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.088853 (E_RNA) where: Base-Base interactions energy: -52.665 where: short stacking energy: -48.597 Base-Backbone interact. energy: 1.502 local terms energy: -73.926695 where: bonds (distance) C4'-P energy: -16.666 bonds (distance) P-C4' energy: -16.445 flat angles C4'-P-C4' energy: -19.826 flat angles P-C4'-P energy: -14.972 tors. eta vs tors. theta energy: -6.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -120.607711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.607711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.607711 (E_RNA) where: Base-Base interactions energy: -58.613 where: short stacking energy: -32.096 Base-Backbone interact. energy: 1.000 local terms energy: -62.995030 where: bonds (distance) C4'-P energy: -14.778 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -13.706 flat angles P-C4'-P energy: -9.844 tors. eta vs tors. theta energy: -0.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -396.392117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.392117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.392117 (E_RNA) where: Base-Base interactions energy: -273.473 where: short stacking energy: -119.509 Base-Backbone interact. energy: -0.280 local terms energy: -122.639524 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -20.095 flat angles C4'-P-C4' energy: -25.987 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -36.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -385.589963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.589963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.589963 (E_RNA) where: Base-Base interactions energy: -266.009 where: short stacking energy: -119.406 Base-Backbone interact. energy: -0.285 local terms energy: -119.295715 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -23.683 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -34.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -386.288458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.288458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.288458 (E_RNA) where: Base-Base interactions energy: -257.652 where: short stacking energy: -125.306 Base-Backbone interact. energy: -0.084 local terms energy: -128.552452 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -21.860 flat angles C4'-P-C4' energy: -25.572 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -37.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -332.185242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.185242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.185242 (E_RNA) where: Base-Base interactions energy: -220.431 where: short stacking energy: -95.801 Base-Backbone interact. energy: 0.846 local terms energy: -112.600918 where: bonds (distance) C4'-P energy: -18.884 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -22.469 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -31.808 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: 7 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -352.680061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.680061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.680061 (E_RNA) where: Base-Base interactions energy: -245.268 where: short stacking energy: -108.728 Base-Backbone interact. energy: -0.431 local terms energy: -106.981360 where: bonds (distance) C4'-P energy: -17.888 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -20.513 flat angles P-C4'-P energy: -10.760 tors. eta vs tors. theta energy: -36.488 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: 5 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -295.784477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.784477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.784477 (E_RNA) where: Base-Base interactions energy: -195.121 where: short stacking energy: -84.209 Base-Backbone interact. energy: -0.638 local terms energy: -100.025559 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -20.989 flat angles C4'-P-C4' energy: -20.723 flat angles P-C4'-P energy: -14.629 tors. eta vs tors. theta energy: -20.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -251.368569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.368569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.368569 (E_RNA) where: Base-Base interactions energy: -159.748 where: short stacking energy: -69.145 Base-Backbone interact. energy: 2.547 local terms energy: -94.167239 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -21.943 flat angles P-C4'-P energy: -11.719 tors. eta vs tors. theta energy: -11.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -220.572101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.572101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.572101 (E_RNA) where: Base-Base interactions energy: -140.053 where: short stacking energy: -68.958 Base-Backbone interact. energy: -1.143 local terms energy: -79.375976 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -14.247 flat angles C4'-P-C4' energy: -18.701 flat angles P-C4'-P energy: -14.341 tors. eta vs tors. theta energy: -12.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -104.349265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.349265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.349265 (E_RNA) where: Base-Base interactions energy: -44.728 where: short stacking energy: -37.274 Base-Backbone interact. energy: -0.517 local terms energy: -59.104859 where: bonds (distance) C4'-P energy: -10.219 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -15.792 flat angles P-C4'-P energy: -12.024 tors. eta vs tors. theta energy: -0.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -102.967725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.967725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.967725 (E_RNA) where: Base-Base interactions energy: -41.418 where: short stacking energy: -39.685 Base-Backbone interact. energy: 0.523 local terms energy: -62.073666 where: bonds (distance) C4'-P energy: -14.434 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -15.802 flat angles P-C4'-P energy: -6.497 tors. eta vs tors. theta energy: -0.620 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: 1, replica: 9 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -405.604065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.604065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.604065 (E_RNA) where: Base-Base interactions energy: -275.399 where: short stacking energy: -126.426 Base-Backbone interact. energy: -0.297 local terms energy: -129.907610 where: bonds (distance) C4'-P energy: -22.006 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -25.075 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -36.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -384.000859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.000859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.000859 (E_RNA) where: Base-Base interactions energy: -257.491 where: short stacking energy: -119.548 Base-Backbone interact. energy: -0.045 local terms energy: -126.464507 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -37.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -374.294303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.294303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.294303 (E_RNA) where: Base-Base interactions energy: -252.370 where: short stacking energy: -115.101 Base-Backbone interact. energy: -0.126 local terms energy: -121.798445 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -22.961 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -37.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -361.496990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.496990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.496990 (E_RNA) where: Base-Base interactions energy: -237.357 where: short stacking energy: -109.185 Base-Backbone interact. energy: -0.109 local terms energy: -124.031003 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -33.752 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: 8 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -324.822979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.822979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.822979 (E_RNA) where: Base-Base interactions energy: -227.165 where: short stacking energy: -100.527 Base-Backbone interact. energy: -0.696 local terms energy: -96.961844 where: bonds (distance) C4'-P energy: -17.854 bonds (distance) P-C4' energy: -9.652 flat angles C4'-P-C4' energy: -25.123 flat angles P-C4'-P energy: -16.365 tors. eta vs tors. theta energy: -27.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -253.996860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.996860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.996860 (E_RNA) where: Base-Base interactions energy: -160.942 where: short stacking energy: -72.762 Base-Backbone interact. energy: 1.074 local terms energy: -94.128955 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -21.540 flat angles C4'-P-C4' energy: -23.169 flat angles P-C4'-P energy: -14.459 tors. eta vs tors. theta energy: -15.190 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: 209 Temperature: 1.200000 Total energy: -282.790071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.790071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.790071 (E_RNA) where: Base-Base interactions energy: -194.162 where: short stacking energy: -76.955 Base-Backbone interact. energy: 0.220 local terms energy: -88.848059 where: bonds (distance) C4'-P energy: -11.483 bonds (distance) P-C4' energy: -20.789 flat angles C4'-P-C4' energy: -20.752 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -17.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -225.652152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.652152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.652152 (E_RNA) where: Base-Base interactions energy: -151.287 where: short stacking energy: -71.837 Base-Backbone interact. energy: 1.766 local terms energy: -76.131578 where: bonds (distance) C4'-P energy: -14.446 bonds (distance) P-C4' energy: -19.139 flat angles C4'-P-C4' energy: -12.754 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -11.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -102.582579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.582579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.582579 (E_RNA) where: Base-Base interactions energy: -33.900 where: short stacking energy: -33.900 Base-Backbone interact. energy: -0.257 local terms energy: -68.425094 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -21.208 flat angles C4'-P-C4' energy: -21.156 flat angles P-C4'-P energy: -1.767 tors. eta vs tors. theta energy: -2.043 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: 1 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -119.535260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.535260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.535260 (E_RNA) where: Base-Base interactions energy: -46.147 where: short stacking energy: -32.666 Base-Backbone interact. energy: -0.827 local terms energy: -72.560516 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -14.103 flat angles P-C4'-P energy: -13.521 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: 1, replica: 3 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -384.558850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.558850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.558850 (E_RNA) where: Base-Base interactions energy: -265.805 where: short stacking energy: -125.456 Base-Backbone interact. energy: -0.677 local terms energy: -118.076985 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -14.385 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -35.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -388.625687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.625687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.625687 (E_RNA) where: Base-Base interactions energy: -271.679 where: short stacking energy: -119.719 Base-Backbone interact. energy: -0.240 local terms energy: -116.707008 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -22.684 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -34.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -383.117482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.117482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.117482 (E_RNA) where: Base-Base interactions energy: -260.496 where: short stacking energy: -116.953 Base-Backbone interact. energy: -0.001 local terms energy: -122.620375 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -24.271 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -35.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -372.305834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.305834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.305834 (E_RNA) where: Base-Base interactions energy: -257.989 where: short stacking energy: -118.230 Base-Backbone interact. energy: -0.164 local terms energy: -114.153064 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -15.213 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -14.128 tors. eta vs tors. theta energy: -36.951 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: 5, replica: 8 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -331.319536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.319536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.319536 (E_RNA) where: Base-Base interactions energy: -220.953 where: short stacking energy: -87.435 Base-Backbone interact. energy: -0.450 local terms energy: -109.916760 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -18.636 flat angles C4'-P-C4' energy: -25.674 flat angles P-C4'-P energy: -11.027 tors. eta vs tors. theta energy: -29.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -253.660066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.660066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.660066 (E_RNA) where: Base-Base interactions energy: -161.495 where: short stacking energy: -72.383 Base-Backbone interact. energy: -2.147 local terms energy: -90.017827 where: bonds (distance) C4'-P energy: -16.682 bonds (distance) P-C4' energy: -21.881 flat angles C4'-P-C4' energy: -25.383 flat angles P-C4'-P energy: -13.498 tors. eta vs tors. theta energy: -12.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -234.394424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.394424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.394424 (E_RNA) where: Base-Base interactions energy: -140.583 where: short stacking energy: -72.059 Base-Backbone interact. energy: 0.542 local terms energy: -94.353602 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -20.231 flat angles C4'-P-C4' energy: -23.143 flat angles P-C4'-P energy: -12.748 tors. eta vs tors. theta energy: -15.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -276.970981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.970981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.970981 (E_RNA) where: Base-Base interactions energy: -175.925 where: short stacking energy: -77.993 Base-Backbone interact. energy: -0.108 local terms energy: -100.937558 where: bonds (distance) C4'-P energy: -13.859 bonds (distance) P-C4' energy: -24.456 flat angles C4'-P-C4' energy: -23.995 flat angles P-C4'-P energy: -13.993 tors. eta vs tors. theta energy: -24.635 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: 1 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -115.901278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.901278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.901278 (E_RNA) where: Base-Base interactions energy: -50.732 where: short stacking energy: -35.929 Base-Backbone interact. energy: 0.655 local terms energy: -65.824783 where: bonds (distance) C4'-P energy: -16.467 bonds (distance) P-C4' energy: -17.191 flat angles C4'-P-C4' energy: -17.820 flat angles P-C4'-P energy: -13.159 tors. eta vs tors. theta energy: -1.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -103.506602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.506602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.506602 (E_RNA) where: Base-Base interactions energy: -33.958 where: short stacking energy: -25.989 Base-Backbone interact. energy: -1.769 local terms energy: -67.779483 where: bonds (distance) C4'-P energy: -15.018 bonds (distance) P-C4' energy: -18.437 flat angles C4'-P-C4' energy: -19.193 flat angles P-C4'-P energy: -16.062 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: 3 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -398.299262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.299262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.299262 (E_RNA) where: Base-Base interactions energy: -267.451 where: short stacking energy: -120.113 Base-Backbone interact. energy: -0.069 local terms energy: -130.779170 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -24.365 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -38.242 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: 2, replica: 9 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -383.986547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.986547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.986547 (E_RNA) where: Base-Base interactions energy: -260.891 where: short stacking energy: -110.176 Base-Backbone interact. energy: -0.202 local terms energy: -122.893649 where: bonds (distance) C4'-P energy: -21.766 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -27.817 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -33.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -370.121449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.121449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.121449 (E_RNA) where: Base-Base interactions energy: -248.044 where: short stacking energy: -112.494 Base-Backbone interact. energy: -0.526 local terms energy: -121.551071 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -20.869 flat angles C4'-P-C4' energy: -26.289 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -32.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -346.073711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.073711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.073711 (E_RNA) where: Base-Base interactions energy: -237.390 where: short stacking energy: -106.887 Base-Backbone interact. energy: 0.849 local terms energy: -109.533055 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -18.494 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -15.217 tors. eta vs tors. theta energy: -29.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -360.937639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.937639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.937639 (E_RNA) where: Base-Base interactions energy: -242.050 where: short stacking energy: -103.022 Base-Backbone interact. energy: -0.003 local terms energy: -118.884375 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -22.344 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -31.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -255.307300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.307300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.307300 (E_RNA) where: Base-Base interactions energy: -158.622 where: short stacking energy: -70.791 Base-Backbone interact. energy: -0.258 local terms energy: -96.427470 where: bonds (distance) C4'-P energy: -20.274 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -22.283 flat angles P-C4'-P energy: -12.391 tors. eta vs tors. theta energy: -14.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -259.085977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.085977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.085977 (E_RNA) where: Base-Base interactions energy: -156.224 where: short stacking energy: -76.287 Base-Backbone interact. energy: -1.010 local terms energy: -101.851525 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -21.072 flat angles C4'-P-C4' energy: -20.913 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -19.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -269.948021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.948021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.948021 (E_RNA) where: Base-Base interactions energy: -171.821 where: short stacking energy: -74.486 Base-Backbone interact. energy: 0.079 local terms energy: -98.206013 where: bonds (distance) C4'-P energy: -18.130 bonds (distance) P-C4' energy: -18.258 flat angles C4'-P-C4' energy: -20.240 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -21.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -112.390251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.390251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.390251 (E_RNA) where: Base-Base interactions energy: -44.240 where: short stacking energy: -34.289 Base-Backbone interact. energy: -0.007 local terms energy: -68.143577 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -16.022 flat angles P-C4'-P energy: -9.248 tors. eta vs tors. theta energy: -2.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -111.296780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.296780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.296780 (E_RNA) where: Base-Base interactions energy: -41.551 where: short stacking energy: -27.693 Base-Backbone interact. energy: 0.563 local terms energy: -70.309095 where: bonds (distance) C4'-P energy: -17.003 bonds (distance) P-C4' energy: -18.129 flat angles C4'-P-C4' energy: -21.700 flat angles P-C4'-P energy: -13.438 tors. eta vs tors. theta energy: -0.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -392.790747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.790747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.790747 (E_RNA) where: Base-Base interactions energy: -265.178 where: short stacking energy: -111.304 Base-Backbone interact. energy: -0.000 local terms energy: -127.612514 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -16.236 tors. eta vs tors. theta energy: -36.496 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: 3 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -379.252053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.252053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.252053 (E_RNA) where: Base-Base interactions energy: -261.975 where: short stacking energy: -105.895 Base-Backbone interact. energy: -0.886 local terms energy: -116.390354 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -21.889 flat angles P-C4'-P energy: -15.775 tors. eta vs tors. theta energy: -32.414 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: 7 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -379.569085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.569085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.569085 (E_RNA) where: Base-Base interactions energy: -247.959 where: short stacking energy: -115.955 Base-Backbone interact. energy: -0.126 local terms energy: -131.484565 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -19.416 tors. eta vs tors. theta energy: -36.002 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: 8 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -348.173180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.173180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.173180 (E_RNA) where: Base-Base interactions energy: -235.070 where: short stacking energy: -108.314 Base-Backbone interact. energy: -0.263 local terms energy: -112.840421 where: bonds (distance) C4'-P energy: -17.271 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -20.708 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: -34.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -364.039767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.039767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.039767 (E_RNA) where: Base-Base interactions energy: -243.947 where: short stacking energy: -109.693 Base-Backbone interact. energy: -0.344 local terms energy: -119.748812 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -26.066 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -32.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -243.270592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.270592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.270592 (E_RNA) where: Base-Base interactions energy: -159.640 where: short stacking energy: -65.283 Base-Backbone interact. energy: 0.584 local terms energy: -84.214751 where: bonds (distance) C4'-P energy: -12.889 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -23.539 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: -8.812 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: 5 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -267.516309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.516309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.516309 (E_RNA) where: Base-Base interactions energy: -162.511 where: short stacking energy: -74.901 Base-Backbone interact. energy: -0.764 local terms energy: -104.240809 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -18.940 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -19.829 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: 8, replica: 6 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -211.327786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.327786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.327786 (E_RNA) where: Base-Base interactions energy: -125.554 where: short stacking energy: -64.068 Base-Backbone interact. energy: -0.218 local terms energy: -85.555081 where: bonds (distance) C4'-P energy: -17.411 bonds (distance) P-C4' energy: -17.217 flat angles C4'-P-C4' energy: -20.570 flat angles P-C4'-P energy: -13.590 tors. eta vs tors. theta energy: -16.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -130.272250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.272250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.272250 (E_RNA) where: Base-Base interactions energy: -72.426 where: short stacking energy: -45.465 Base-Backbone interact. energy: -0.499 local terms energy: -57.347271 where: bonds (distance) C4'-P energy: -13.917 bonds (distance) P-C4' energy: -21.346 flat angles C4'-P-C4' energy: -12.723 flat angles P-C4'-P energy: -3.181 tors. eta vs tors. theta energy: -6.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -108.986368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.986368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.986368 (E_RNA) where: Base-Base interactions energy: -36.737 where: short stacking energy: -29.764 Base-Backbone interact. energy: -1.380 local terms energy: -70.869355 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -23.556 flat angles C4'-P-C4' energy: -16.829 flat angles P-C4'-P energy: -8.173 tors. eta vs tors. theta energy: -0.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -397.924938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.924938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.924938 (E_RNA) where: Base-Base interactions energy: -269.208 where: short stacking energy: -118.658 Base-Backbone interact. energy: 0.522 local terms energy: -129.239643 where: bonds (distance) C4'-P energy: -20.814 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -26.626 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -39.273 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: 3 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -380.661950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.661950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.661950 (E_RNA) where: Base-Base interactions energy: -255.775 where: short stacking energy: -115.313 Base-Backbone interact. energy: -0.719 local terms energy: -124.168212 where: bonds (distance) C4'-P energy: -17.332 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -25.992 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -33.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -382.968784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.968784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.968784 (E_RNA) where: Base-Base interactions energy: -253.366 where: short stacking energy: -117.950 Base-Backbone interact. energy: -1.423 local terms energy: -128.179147 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -17.450 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -36.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -375.471784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.471784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.471784 (E_RNA) where: Base-Base interactions energy: -259.652 where: short stacking energy: -117.127 Base-Backbone interact. energy: -0.136 local terms energy: -115.684224 where: bonds (distance) C4'-P energy: -17.312 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -23.379 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -32.134 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: 5, replica: 8 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -332.584185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.584185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.584185 (E_RNA) where: Base-Base interactions energy: -229.821 where: short stacking energy: -111.050 Base-Backbone interact. energy: -0.036 local terms energy: -102.727326 where: bonds (distance) C4'-P energy: -15.330 bonds (distance) P-C4' energy: -18.697 flat angles C4'-P-C4' energy: -22.752 flat angles P-C4'-P energy: -13.478 tors. eta vs tors. theta energy: -32.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -268.108164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.108164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.108164 (E_RNA) where: Base-Base interactions energy: -166.490 where: short stacking energy: -71.047 Base-Backbone interact. energy: 1.293 local terms energy: -102.910904 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -22.864 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: -19.593 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: 2 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -247.755039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.755039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.755039 (E_RNA) where: Base-Base interactions energy: -151.065 where: short stacking energy: -69.650 Base-Backbone interact. energy: -0.781 local terms energy: -95.909054 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -21.909 flat angles P-C4'-P energy: -10.115 tors. eta vs tors. theta energy: -19.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -226.962925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.962925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.962925 (E_RNA) where: Base-Base interactions energy: -140.206 where: short stacking energy: -68.679 Base-Backbone interact. energy: 0.784 local terms energy: -87.541124 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -23.235 flat angles P-C4'-P energy: -11.165 tors. eta vs tors. theta energy: -12.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -106.354156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.354156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.354156 (E_RNA) where: Base-Base interactions energy: -41.224 where: short stacking energy: -24.777 Base-Backbone interact. energy: -0.319 local terms energy: -64.810844 where: bonds (distance) C4'-P energy: -16.309 bonds (distance) P-C4' energy: -14.571 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: 4.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -110.722212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.722212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.722212 (E_RNA) where: Base-Base interactions energy: -47.924 where: short stacking energy: -46.001 Base-Backbone interact. energy: -0.536 local terms energy: -62.262731 where: bonds (distance) C4'-P energy: -18.646 bonds (distance) P-C4' energy: -20.811 flat angles C4'-P-C4' energy: -16.518 flat angles P-C4'-P energy: -10.143 tors. eta vs tors. theta energy: 3.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -400.890093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.890093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.890093 (E_RNA) where: Base-Base interactions energy: -271.468 where: short stacking energy: -126.741 Base-Backbone interact. energy: -0.031 local terms energy: -129.390976 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -26.086 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -38.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -381.557423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.557423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.557423 (E_RNA) where: Base-Base interactions energy: -253.499 where: short stacking energy: -115.643 Base-Backbone interact. energy: -0.626 local terms energy: -127.431597 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -34.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -383.278757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.278757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.278757 (E_RNA) where: Base-Base interactions energy: -259.964 where: short stacking energy: -119.825 Base-Backbone interact. energy: -0.001 local terms energy: -123.313952 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -20.409 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -36.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -359.271911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.271911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.271911 (E_RNA) where: Base-Base interactions energy: -247.273 where: short stacking energy: -101.081 Base-Backbone interact. energy: -0.274 local terms energy: -111.724870 where: bonds (distance) C4'-P energy: -16.281 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -22.673 flat angles P-C4'-P energy: -15.640 tors. eta vs tors. theta energy: -34.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -331.071990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.071990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.071990 (E_RNA) where: Base-Base interactions energy: -229.223 where: short stacking energy: -95.487 Base-Backbone interact. energy: -0.326 local terms energy: -101.523074 where: bonds (distance) C4'-P energy: -13.027 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -19.763 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -28.458 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: 6, replica: 5 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -275.490128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.490128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.490128 (E_RNA) where: Base-Base interactions energy: -182.558 where: short stacking energy: -72.154 Base-Backbone interact. energy: -1.071 local terms energy: -91.860791 where: bonds (distance) C4'-P energy: -16.634 bonds (distance) P-C4' energy: -19.026 flat angles C4'-P-C4' energy: -25.718 flat angles P-C4'-P energy: -6.227 tors. eta vs tors. theta energy: -24.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -237.517329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.517329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.517329 (E_RNA) where: Base-Base interactions energy: -143.132 where: short stacking energy: -72.518 Base-Backbone interact. energy: -0.558 local terms energy: -93.826807 where: bonds (distance) C4'-P energy: -16.595 bonds (distance) P-C4' energy: -20.755 flat angles C4'-P-C4' energy: -16.965 flat angles P-C4'-P energy: -16.620 tors. eta vs tors. theta energy: -22.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -214.858430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.858430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.858430 (E_RNA) where: Base-Base interactions energy: -139.331 where: short stacking energy: -65.873 Base-Backbone interact. energy: -1.015 local terms energy: -74.512936 where: bonds (distance) C4'-P energy: -14.666 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -19.677 flat angles P-C4'-P energy: -7.157 tors. eta vs tors. theta energy: -13.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -117.829669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.829669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.829669 (E_RNA) where: Base-Base interactions energy: -49.840 where: short stacking energy: -44.946 Base-Backbone interact. energy: -0.344 local terms energy: -67.645523 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -20.058 flat angles C4'-P-C4' energy: -15.485 flat angles P-C4'-P energy: -10.734 tors. eta vs tors. theta energy: -1.142 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: 10, replica: 1 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -114.450417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.450417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.450417 (E_RNA) where: Base-Base interactions energy: -47.332 where: short stacking energy: -35.626 Base-Backbone interact. energy: -0.426 local terms energy: -66.692562 where: bonds (distance) C4'-P energy: -18.642 bonds (distance) P-C4' energy: -16.140 flat angles C4'-P-C4' energy: -16.589 flat angles P-C4'-P energy: -10.137 tors. eta vs tors. theta energy: -5.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -401.458953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.458953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.458953 (E_RNA) where: Base-Base interactions energy: -272.224 where: short stacking energy: -127.484 Base-Backbone interact. energy: -0.015 local terms energy: -129.219929 where: bonds (distance) C4'-P energy: -23.338 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -37.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -384.880745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.880745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.880745 (E_RNA) where: Base-Base interactions energy: -262.118 where: short stacking energy: -118.570 Base-Backbone interact. energy: -0.239 local terms energy: -122.523713 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -33.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -372.965969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.965969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.965969 (E_RNA) where: Base-Base interactions energy: -246.598 where: short stacking energy: -107.376 Base-Backbone interact. energy: -0.103 local terms energy: -126.265078 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -33.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -338.939366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.939366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.939366 (E_RNA) where: Base-Base interactions energy: -223.742 where: short stacking energy: -94.046 Base-Backbone interact. energy: -0.259 local terms energy: -114.938850 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -21.184 flat angles P-C4'-P energy: -18.404 tors. eta vs tors. theta energy: -30.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -368.597196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.597196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.597196 (E_RNA) where: Base-Base interactions energy: -245.169 where: short stacking energy: -108.885 Base-Backbone interact. energy: -0.068 local terms energy: -123.359543 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -36.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -271.830036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.830036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.830036 (E_RNA) where: Base-Base interactions energy: -170.681 where: short stacking energy: -73.588 Base-Backbone interact. energy: -0.510 local terms energy: -100.638886 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -17.680 flat angles C4'-P-C4' energy: -21.087 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -21.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -216.694814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.694814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.694814 (E_RNA) where: Base-Base interactions energy: -133.241 where: short stacking energy: -71.976 Base-Backbone interact. energy: -1.626 local terms energy: -81.828414 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -18.176 flat angles C4'-P-C4' energy: -22.108 flat angles P-C4'-P energy: -13.802 tors. eta vs tors. theta energy: -6.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -169.548787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.548787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.548787 (E_RNA) where: Base-Base interactions energy: -88.822 where: short stacking energy: -60.314 Base-Backbone interact. energy: -0.462 local terms energy: -80.264754 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -21.457 flat angles C4'-P-C4' energy: -18.811 flat angles P-C4'-P energy: -12.484 tors. eta vs tors. theta energy: -9.499 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: 4 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -103.514892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.514892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.514892 (E_RNA) where: Base-Base interactions energy: -29.144 where: short stacking energy: -22.571 Base-Backbone interact. energy: -0.481 local terms energy: -73.890142 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -18.954 flat angles C4'-P-C4' energy: -20.582 flat angles P-C4'-P energy: -10.262 tors. eta vs tors. theta energy: 0.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -111.148876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.148876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.148876 (E_RNA) where: Base-Base interactions energy: -35.311 where: short stacking energy: -33.306 Base-Backbone interact. energy: -0.199 local terms energy: -75.638649 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -12.889 flat angles P-C4'-P energy: -14.279 tors. eta vs tors. theta energy: -1.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -392.314581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.314581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.314581 (E_RNA) where: Base-Base interactions energy: -261.801 where: short stacking energy: -117.432 Base-Backbone interact. energy: -1.021 local terms energy: -129.492927 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -14.886 tors. eta vs tors. theta energy: -38.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -389.299411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.299411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.299411 (E_RNA) where: Base-Base interactions energy: -257.754 where: short stacking energy: -119.041 Base-Backbone interact. energy: -1.262 local terms energy: -130.282551 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -24.214 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -34.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -380.699339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.699339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.699339 (E_RNA) where: Base-Base interactions energy: -262.116 where: short stacking energy: -112.239 Base-Backbone interact. energy: -0.543 local terms energy: -118.040774 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -22.563 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: -34.092 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: 8 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -333.919845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.919845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.919845 (E_RNA) where: Base-Base interactions energy: -227.325 where: short stacking energy: -89.532 Base-Backbone interact. energy: -0.088 local terms energy: -106.506736 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -20.868 flat angles C4'-P-C4' energy: -20.684 flat angles P-C4'-P energy: -14.927 tors. eta vs tors. theta energy: -29.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -357.602996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.602996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.602996 (E_RNA) where: Base-Base interactions energy: -242.045 where: short stacking energy: -107.440 Base-Backbone interact. energy: -0.046 local terms energy: -115.511799 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -22.842 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -31.343 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: 5 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -308.107559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.107559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.107559 (E_RNA) where: Base-Base interactions energy: -214.973 where: short stacking energy: -82.437 Base-Backbone interact. energy: -0.833 local terms energy: -92.301681 where: bonds (distance) C4'-P energy: -12.493 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -22.367 flat angles P-C4'-P energy: -11.019 tors. eta vs tors. theta energy: -27.633 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: 6 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -237.804702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.804702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.804702 (E_RNA) where: Base-Base interactions energy: -148.445 where: short stacking energy: -74.008 Base-Backbone interact. energy: 0.182 local terms energy: -89.541740 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -14.834 flat angles C4'-P-C4' energy: -21.957 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -14.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -128.064674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.064674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.064674 (E_RNA) where: Base-Base interactions energy: -48.570 where: short stacking energy: -36.465 Base-Backbone interact. energy: -1.711 local terms energy: -77.784022 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -17.000 flat angles P-C4'-P energy: -17.961 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: 1 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -117.323830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.323830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.323830 (E_RNA) where: Base-Base interactions energy: -33.935 where: short stacking energy: -33.312 Base-Backbone interact. energy: -0.153 local terms energy: -83.235914 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -22.963 flat angles C4'-P-C4' energy: -21.095 flat angles P-C4'-P energy: -11.104 tors. eta vs tors. theta energy: -5.234 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: 4 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -118.652108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.652108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.652108 (E_RNA) where: Base-Base interactions energy: -40.736 where: short stacking energy: -32.746 Base-Backbone interact. energy: 0.991 local terms energy: -78.907156 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -16.167 flat angles P-C4'-P energy: -7.086 tors. eta vs tors. theta energy: -6.300 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: 1, replica: 7 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -389.959314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.959314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.959314 (E_RNA) where: Base-Base interactions energy: -264.773 where: short stacking energy: -119.514 Base-Backbone interact. energy: -0.079 local terms energy: -125.106936 where: bonds (distance) C4'-P energy: -21.189 bonds (distance) P-C4' energy: -19.963 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -38.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -384.585509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.585509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.585509 (E_RNA) where: Base-Base interactions energy: -264.093 where: short stacking energy: -115.337 Base-Backbone interact. energy: -0.612 local terms energy: -119.880030 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -17.557 flat angles C4'-P-C4' energy: -24.451 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -35.895 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: 3, replica: 9 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -376.421399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.421399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.421399 (E_RNA) where: Base-Base interactions energy: -256.193 where: short stacking energy: -112.878 Base-Backbone interact. energy: 0.924 local terms energy: -121.152154 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -18.897 flat angles C4'-P-C4' energy: -25.376 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: -34.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -366.343616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.343616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.343616 (E_RNA) where: Base-Base interactions energy: -244.320 where: short stacking energy: -109.621 Base-Backbone interact. energy: -0.723 local terms energy: -121.299845 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: -34.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -336.679222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.679222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.679222 (E_RNA) where: Base-Base interactions energy: -220.751 where: short stacking energy: -94.105 Base-Backbone interact. energy: -0.280 local terms energy: -115.647601 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -21.525 flat angles C4'-P-C4' energy: -25.208 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -31.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -306.987375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.987375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.987375 (E_RNA) where: Base-Base interactions energy: -204.676 where: short stacking energy: -79.658 Base-Backbone interact. energy: -0.369 local terms energy: -101.942529 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -21.950 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -19.463 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: 6 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -207.048659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.048659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.048659 (E_RNA) where: Base-Base interactions energy: -126.319 where: short stacking energy: -57.360 Base-Backbone interact. energy: -0.181 local terms energy: -80.548568 where: bonds (distance) C4'-P energy: -18.167 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -17.224 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -3.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -124.594890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.594890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.594890 (E_RNA) where: Base-Base interactions energy: -48.439 where: short stacking energy: -46.476 Base-Backbone interact. energy: -0.306 local terms energy: -75.849988 where: bonds (distance) C4'-P energy: -18.021 bonds (distance) P-C4' energy: -19.133 flat angles C4'-P-C4' energy: -18.103 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -2.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -133.566615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.566615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.566615 (E_RNA) where: Base-Base interactions energy: -71.487 where: short stacking energy: -37.206 Base-Backbone interact. energy: -0.601 local terms energy: -61.479150 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -17.552 flat angles P-C4'-P energy: -8.987 tors. eta vs tors. theta energy: 6.232 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: 10, replica: 4 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -108.483019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.483019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.483019 (E_RNA) where: Base-Base interactions energy: -47.465 where: short stacking energy: -35.436 Base-Backbone interact. energy: -0.528 local terms energy: -60.490618 where: bonds (distance) C4'-P energy: -9.059 bonds (distance) P-C4' energy: -19.762 flat angles C4'-P-C4' energy: -20.816 flat angles P-C4'-P energy: -7.162 tors. eta vs tors. theta energy: -3.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -395.261894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.261894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.261894 (E_RNA) where: Base-Base interactions energy: -271.688 where: short stacking energy: -117.477 Base-Backbone interact. energy: -0.486 local terms energy: -123.087864 where: bonds (distance) C4'-P energy: -19.692 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -35.063 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: 7 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -386.017704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.017704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.017704 (E_RNA) where: Base-Base interactions energy: -267.046 where: short stacking energy: -120.112 Base-Backbone interact. energy: -0.430 local terms energy: -118.542289 where: bonds (distance) C4'-P energy: -16.875 bonds (distance) P-C4' energy: -20.779 flat angles C4'-P-C4' energy: -24.892 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -37.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -376.533584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.533584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.533584 (E_RNA) where: Base-Base interactions energy: -253.188 where: short stacking energy: -115.488 Base-Backbone interact. energy: -0.570 local terms energy: -122.775860 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -23.784 flat angles P-C4'-P energy: -16.041 tors. eta vs tors. theta energy: -37.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -380.931988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.931988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.931988 (E_RNA) where: Base-Base interactions energy: -261.982 where: short stacking energy: -117.122 Base-Backbone interact. energy: -0.292 local terms energy: -118.657385 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -19.856 flat angles C4'-P-C4' energy: -24.047 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -34.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -313.957575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.957575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.957575 (E_RNA) where: Base-Base interactions energy: -202.202 where: short stacking energy: -80.710 Base-Backbone interact. energy: -0.898 local terms energy: -110.857203 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -21.976 flat angles P-C4'-P energy: -15.828 tors. eta vs tors. theta energy: -27.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -321.532865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.532865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.532865 (E_RNA) where: Base-Base interactions energy: -222.146 where: short stacking energy: -97.174 Base-Backbone interact. energy: -0.904 local terms energy: -98.483133 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -18.917 flat angles C4'-P-C4' energy: -17.843 flat angles P-C4'-P energy: -14.385 tors. eta vs tors. theta energy: -27.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -218.246148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.246148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.246148 (E_RNA) where: Base-Base interactions energy: -129.870 where: short stacking energy: -53.417 Base-Backbone interact. energy: -0.111 local terms energy: -88.265396 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -21.276 flat angles C4'-P-C4' energy: -25.989 flat angles P-C4'-P energy: -9.095 tors. eta vs tors. theta energy: -11.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -125.416761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.416761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.416761 (E_RNA) where: Base-Base interactions energy: -51.299 where: short stacking energy: -28.079 Base-Backbone interact. energy: -0.431 local terms energy: -73.686929 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -18.134 flat angles P-C4'-P energy: -12.705 tors. eta vs tors. theta energy: -1.082 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: 2 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -116.096597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.096597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.096597 (E_RNA) where: Base-Base interactions energy: -44.677 where: short stacking energy: -31.939 Base-Backbone interact. energy: -0.371 local terms energy: -71.048784 where: bonds (distance) C4'-P energy: -16.439 bonds (distance) P-C4' energy: -16.517 flat angles C4'-P-C4' energy: -22.152 flat angles P-C4'-P energy: -10.194 tors. eta vs tors. theta energy: -5.747 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: 4 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -118.323155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.323155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.323155 (E_RNA) where: Base-Base interactions energy: -44.628 where: short stacking energy: -29.667 Base-Backbone interact. energy: -1.095 local terms energy: -72.599381 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -20.241 flat angles C4'-P-C4' energy: -21.998 flat angles P-C4'-P energy: -11.034 tors. eta vs tors. theta energy: 1.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -394.459820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.459820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.459820 (E_RNA) where: Base-Base interactions energy: -271.188 where: short stacking energy: -116.240 Base-Backbone interact. energy: -0.002 local terms energy: -123.270529 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -34.432 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: 219 Temperature: 0.950000 Total energy: -388.945382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.945382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.945382 (E_RNA) where: Base-Base interactions energy: -257.178 where: short stacking energy: -115.473 Base-Backbone interact. energy: -1.331 local terms energy: -130.436777 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -26.175 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -37.733 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: 10 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -381.906091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.906091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.906091 (E_RNA) where: Base-Base interactions energy: -261.438 where: short stacking energy: -115.350 Base-Backbone interact. energy: -0.009 local terms energy: -120.459226 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -23.941 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -34.639 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: 4, replica: 9 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -378.900438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.900438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.900438 (E_RNA) where: Base-Base interactions energy: -259.871 where: short stacking energy: -117.139 Base-Backbone interact. energy: -0.458 local terms energy: -118.570791 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -25.531 flat angles P-C4'-P energy: -11.658 tors. eta vs tors. theta energy: -37.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -328.326538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.326538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.326538 (E_RNA) where: Base-Base interactions energy: -225.488 where: short stacking energy: -88.453 Base-Backbone interact. energy: -0.533 local terms energy: -102.305050 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -18.024 flat angles C4'-P-C4' energy: -21.042 flat angles P-C4'-P energy: -16.355 tors. eta vs tors. theta energy: -27.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -330.914501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.914501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.914501 (E_RNA) where: Base-Base interactions energy: -220.574 where: short stacking energy: -83.790 Base-Backbone interact. energy: -0.165 local terms energy: -110.175948 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -13.434 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -28.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -213.036993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.036993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.036993 (E_RNA) where: Base-Base interactions energy: -134.769 where: short stacking energy: -59.528 Base-Backbone interact. energy: 1.296 local terms energy: -79.564176 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -18.239 flat angles C4'-P-C4' energy: -16.238 flat angles P-C4'-P energy: -14.143 tors. eta vs tors. theta energy: -8.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -114.902379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.902379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.902379 (E_RNA) where: Base-Base interactions energy: -38.579 where: short stacking energy: -33.054 Base-Backbone interact. energy: -0.682 local terms energy: -75.641399 where: bonds (distance) C4'-P energy: -18.201 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -14.497 flat angles P-C4'-P energy: -10.916 tors. eta vs tors. theta energy: -5.383 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: 9, replica: 1 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -121.894969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.894969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.894969 (E_RNA) where: Base-Base interactions energy: -64.282 where: short stacking energy: -33.242 Base-Backbone interact. energy: -0.248 local terms energy: -57.364162 where: bonds (distance) C4'-P energy: -17.080 bonds (distance) P-C4' energy: -18.195 flat angles C4'-P-C4' energy: -14.652 flat angles P-C4'-P energy: -7.754 tors. eta vs tors. theta energy: 0.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -109.300203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.300203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.300203 (E_RNA) where: Base-Base interactions energy: -42.422 where: short stacking energy: -40.620 Base-Backbone interact. energy: -0.087 local terms energy: -66.791684 where: bonds (distance) C4'-P energy: -16.707 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -14.296 flat angles P-C4'-P energy: -13.039 tors. eta vs tors. theta energy: -2.339 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: 1, replica: 3 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -386.697881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.697881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.697881 (E_RNA) where: Base-Base interactions energy: -262.693 where: short stacking energy: -118.285 Base-Backbone interact. energy: -0.157 local terms energy: -123.847971 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: -35.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -386.326842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.326842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.326842 (E_RNA) where: Base-Base interactions energy: -257.291 where: short stacking energy: -117.275 Base-Backbone interact. energy: -0.057 local terms energy: -128.978602 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -24.009 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -38.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -375.726267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.726267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.726267 (E_RNA) where: Base-Base interactions energy: -246.039 where: short stacking energy: -109.773 Base-Backbone interact. energy: -0.003 local terms energy: -129.683774 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -26.348 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -39.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -372.770918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.770918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.770918 (E_RNA) where: Base-Base interactions energy: -256.776 where: short stacking energy: -108.389 Base-Backbone interact. energy: -0.002 local terms energy: -115.992911 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -21.043 flat angles C4'-P-C4' energy: -23.005 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -35.326 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: 8 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -321.881368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.881368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.881368 (E_RNA) where: Base-Base interactions energy: -221.753 where: short stacking energy: -83.126 Base-Backbone interact. energy: -0.325 local terms energy: -99.802645 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -23.176 flat angles P-C4'-P energy: -11.416 tors. eta vs tors. theta energy: -19.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -319.990333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.990333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.990333 (E_RNA) where: Base-Base interactions energy: -218.270 where: short stacking energy: -89.526 Base-Backbone interact. energy: -0.239 local terms energy: -101.481288 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -16.605 flat angles C4'-P-C4' energy: -23.470 flat angles P-C4'-P energy: -12.240 tors. eta vs tors. theta energy: -25.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -224.010240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.010240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.010240 (E_RNA) where: Base-Base interactions energy: -130.375 where: short stacking energy: -57.748 Base-Backbone interact. energy: -0.668 local terms energy: -92.967575 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -22.325 flat angles P-C4'-P energy: -10.373 tors. eta vs tors. theta energy: -17.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -125.002863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.002863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.002863 (E_RNA) where: Base-Base interactions energy: -50.782 where: short stacking energy: -41.713 Base-Backbone interact. energy: 4.581 local terms energy: -78.801987 where: bonds (distance) C4'-P energy: -14.877 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -18.740 flat angles P-C4'-P energy: -12.125 tors. eta vs tors. theta energy: -7.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -115.712206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.712206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.712206 (E_RNA) where: Base-Base interactions energy: -37.973 where: short stacking energy: -34.903 Base-Backbone interact. energy: 0.115 local terms energy: -77.853702 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -19.093 flat angles C4'-P-C4' energy: -19.038 flat angles P-C4'-P energy: -13.671 tors. eta vs tors. theta energy: -2.932 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: 10, replica: 1 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -117.436246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.436246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.436246 (E_RNA) where: Base-Base interactions energy: -39.964 where: short stacking energy: -33.273 Base-Backbone interact. energy: -0.417 local terms energy: -77.054693 where: bonds (distance) C4'-P energy: -24.779 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -14.496 flat angles P-C4'-P energy: -13.310 tors. eta vs tors. theta energy: -0.369 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: 3 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -387.887811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.887811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.887811 (E_RNA) where: Base-Base interactions energy: -259.398 where: short stacking energy: -114.284 Base-Backbone interact. energy: -0.511 local terms energy: -127.978118 where: bonds (distance) C4'-P energy: -24.908 bonds (distance) P-C4' energy: -24.294 flat angles C4'-P-C4' energy: -23.229 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -36.282 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: 2, replica: 7 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -394.064155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.064155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.064155 (E_RNA) where: Base-Base interactions energy: -264.734 where: short stacking energy: -113.457 Base-Backbone interact. energy: -0.003 local terms energy: -129.327939 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -20.465 flat angles C4'-P-C4' energy: -25.550 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -38.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -375.319633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.319633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.319633 (E_RNA) where: Base-Base interactions energy: -251.048 where: short stacking energy: -117.001 Base-Backbone interact. energy: -0.225 local terms energy: -124.046914 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -34.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -369.937204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.937204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.937204 (E_RNA) where: Base-Base interactions energy: -253.310 where: short stacking energy: -119.161 Base-Backbone interact. energy: -0.992 local terms energy: -115.634609 where: bonds (distance) C4'-P energy: -16.413 bonds (distance) P-C4' energy: -21.195 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -32.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -309.990737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.990737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.990737 (E_RNA) where: Base-Base interactions energy: -215.252 where: short stacking energy: -81.742 Base-Backbone interact. energy: -0.268 local terms energy: -94.470583 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -15.152 flat angles C4'-P-C4' energy: -24.301 flat angles P-C4'-P energy: -14.748 tors. eta vs tors. theta energy: -19.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -297.419918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.419918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.419918 (E_RNA) where: Base-Base interactions energy: -197.265 where: short stacking energy: -87.626 Base-Backbone interact. energy: -0.148 local terms energy: -100.007353 where: bonds (distance) C4'-P energy: -14.903 bonds (distance) P-C4' energy: -21.444 flat angles C4'-P-C4' energy: -18.071 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -27.583 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: 7, replica: 6 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -236.980154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.980154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.980154 (E_RNA) where: Base-Base interactions energy: -163.575 where: short stacking energy: -68.067 Base-Backbone interact. energy: 0.536 local terms energy: -73.941844 where: bonds (distance) C4'-P energy: -16.299 bonds (distance) P-C4' energy: -13.835 flat angles C4'-P-C4' energy: -25.031 flat angles P-C4'-P energy: -7.693 tors. eta vs tors. theta energy: -11.084 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: 4 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -116.485077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.485077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.485077 (E_RNA) where: Base-Base interactions energy: -42.064 where: short stacking energy: -40.305 Base-Backbone interact. energy: 0.443 local terms energy: -74.864375 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -16.519 flat angles P-C4'-P energy: -11.839 tors. eta vs tors. theta energy: -3.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -110.158275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.158275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.158275 (E_RNA) where: Base-Base interactions energy: -37.917 where: short stacking energy: -34.753 Base-Backbone interact. energy: -0.315 local terms energy: -71.926634 where: bonds (distance) C4'-P energy: -19.550 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -16.275 flat angles P-C4'-P energy: -8.479 tors. eta vs tors. theta energy: -4.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -105.087893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.087893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.087893 (E_RNA) where: Base-Base interactions energy: -26.479 where: short stacking energy: -26.579 Base-Backbone interact. energy: -0.146 local terms energy: -78.463362 where: bonds (distance) C4'-P energy: -25.347 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -16.492 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: 0.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -396.675217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.675217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.675217 (E_RNA) where: Base-Base interactions energy: -269.641 where: short stacking energy: -119.998 Base-Backbone interact. energy: -0.592 local terms energy: -126.442364 where: bonds (distance) C4'-P energy: -17.111 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -26.902 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -38.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -387.355480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.355480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.355480 (E_RNA) where: Base-Base interactions energy: -258.225 where: short stacking energy: -121.219 Base-Backbone interact. energy: -0.186 local terms energy: -128.944678 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -24.630 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -38.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -366.893361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.893361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.893361 (E_RNA) where: Base-Base interactions energy: -257.363 where: short stacking energy: -108.280 Base-Backbone interact. energy: 0.868 local terms energy: -110.398413 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -15.303 flat angles C4'-P-C4' energy: -25.677 flat angles P-C4'-P energy: -13.864 tors. eta vs tors. theta energy: -33.832 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: 9 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -368.635940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.635940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.635940 (E_RNA) where: Base-Base interactions energy: -252.479 where: short stacking energy: -117.639 Base-Backbone interact. energy: -0.008 local terms energy: -116.149227 where: bonds (distance) C4'-P energy: -19.360 bonds (distance) P-C4' energy: -18.649 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -35.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -324.855965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.855965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.855965 (E_RNA) where: Base-Base interactions energy: -218.673 where: short stacking energy: -98.178 Base-Backbone interact. energy: -0.013 local terms energy: -106.169540 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -20.741 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -28.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -300.099892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.099892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.099892 (E_RNA) where: Base-Base interactions energy: -196.965 where: short stacking energy: -90.256 Base-Backbone interact. energy: -0.459 local terms energy: -102.675167 where: bonds (distance) C4'-P energy: -18.183 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -19.300 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -23.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -218.678616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.678616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.678616 (E_RNA) where: Base-Base interactions energy: -134.541 where: short stacking energy: -59.107 Base-Backbone interact. energy: -0.253 local terms energy: -83.884957 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -20.825 flat angles C4'-P-C4' energy: -15.523 flat angles P-C4'-P energy: -12.570 tors. eta vs tors. theta energy: -13.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -130.503435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.503435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.503435 (E_RNA) where: Base-Base interactions energy: -54.348 where: short stacking energy: -48.682 Base-Backbone interact. energy: 0.280 local terms energy: -76.435100 where: bonds (distance) C4'-P energy: -17.527 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -16.997 flat angles P-C4'-P energy: -10.308 tors. eta vs tors. theta energy: -9.101 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: 1 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -121.373150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.373150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.373150 (E_RNA) where: Base-Base interactions energy: -52.399 where: short stacking energy: -32.938 Base-Backbone interact. energy: -0.486 local terms energy: -68.488564 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -20.214 flat angles C4'-P-C4' energy: -22.437 flat angles P-C4'-P energy: -8.162 tors. eta vs tors. theta energy: 5.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -111.755363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.755363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.755363 (E_RNA) where: Base-Base interactions energy: -43.455 where: short stacking energy: -41.410 Base-Backbone interact. energy: -0.262 local terms energy: -68.038461 where: bonds (distance) C4'-P energy: -15.856 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -11.774 flat angles P-C4'-P energy: -8.694 tors. eta vs tors. theta energy: -7.778 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: 1, replica: 7 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -395.027191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.027191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.027191 (E_RNA) where: Base-Base interactions energy: -270.984 where: short stacking energy: -128.674 Base-Backbone interact. energy: -0.416 local terms energy: -123.627851 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -22.229 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -36.080 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: 10 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -366.225068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.225068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.225068 (E_RNA) where: Base-Base interactions energy: -248.993 where: short stacking energy: -105.962 Base-Backbone interact. energy: -0.891 local terms energy: -116.341280 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -26.483 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -30.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -383.376927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.376927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.376927 (E_RNA) where: Base-Base interactions energy: -265.191 where: short stacking energy: -116.558 Base-Backbone interact. energy: -0.001 local terms energy: -118.185500 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -21.058 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -32.059 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: 9 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -360.884443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.884443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.884443 (E_RNA) where: Base-Base interactions energy: -246.410 where: short stacking energy: -106.442 Base-Backbone interact. energy: -0.389 local terms energy: -114.085479 where: bonds (distance) C4'-P energy: -18.000 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: -29.046 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: 5 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -306.501351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.501351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.501351 (E_RNA) where: Base-Base interactions energy: -197.038 where: short stacking energy: -96.076 Base-Backbone interact. energy: -0.896 local terms energy: -108.567318 where: bonds (distance) C4'-P energy: -18.208 bonds (distance) P-C4' energy: -18.222 flat angles C4'-P-C4' energy: -22.907 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -31.476 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: 8 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -303.961719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.961719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.961719 (E_RNA) where: Base-Base interactions energy: -192.929 where: short stacking energy: -77.294 Base-Backbone interact. energy: -0.047 local terms energy: -110.986274 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -23.175 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -24.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -227.290287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.290287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.290287 (E_RNA) where: Base-Base interactions energy: -138.911 where: short stacking energy: -58.174 Base-Backbone interact. energy: -1.424 local terms energy: -86.954691 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -20.729 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -15.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -111.027143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.027143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.027143 (E_RNA) where: Base-Base interactions energy: -40.684 where: short stacking energy: -36.601 Base-Backbone interact. energy: -0.260 local terms energy: -70.083248 where: bonds (distance) C4'-P energy: -14.198 bonds (distance) P-C4' energy: -16.126 flat angles C4'-P-C4' energy: -18.419 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: -4.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -118.666104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.666104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.666104 (E_RNA) where: Base-Base interactions energy: -44.540 where: short stacking energy: -44.540 Base-Backbone interact. energy: 0.767 local terms energy: -74.893843 where: bonds (distance) C4'-P energy: -17.878 bonds (distance) P-C4' energy: -16.318 flat angles C4'-P-C4' energy: -20.604 flat angles P-C4'-P energy: -12.614 tors. eta vs tors. theta energy: -7.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -107.861469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.861469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.861469 (E_RNA) where: Base-Base interactions energy: -46.524 where: short stacking energy: -37.120 Base-Backbone interact. energy: 0.231 local terms energy: -61.568584 where: bonds (distance) C4'-P energy: -16.837 bonds (distance) P-C4' energy: -14.729 flat angles C4'-P-C4' energy: -10.790 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -5.551 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: 7 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -382.694864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.694864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.694864 (E_RNA) where: Base-Base interactions energy: -253.320 where: short stacking energy: -110.632 Base-Backbone interact. energy: -0.002 local terms energy: -129.372547 where: bonds (distance) C4'-P energy: -23.198 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -23.649 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -35.870 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: 2, replica: 10 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -380.095659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.095659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.095659 (E_RNA) where: Base-Base interactions energy: -260.001 where: short stacking energy: -104.596 Base-Backbone interact. energy: -0.409 local terms energy: -119.684935 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -19.791 flat angles C4'-P-C4' energy: -23.512 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -34.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -381.563954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.563954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.563954 (E_RNA) where: Base-Base interactions energy: -255.858 where: short stacking energy: -113.166 Base-Backbone interact. energy: -0.010 local terms energy: -125.695173 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -15.499 tors. eta vs tors. theta energy: -36.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -380.767016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.767016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.767016 (E_RNA) where: Base-Base interactions energy: -254.418 where: short stacking energy: -116.834 Base-Backbone interact. energy: -0.187 local terms energy: -126.162459 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -37.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -318.551399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.551399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.551399 (E_RNA) where: Base-Base interactions energy: -210.669 where: short stacking energy: -88.356 Base-Backbone interact. energy: -0.414 local terms energy: -107.468315 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -17.350 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -28.555 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: 5 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -309.741212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.741212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.741212 (E_RNA) where: Base-Base interactions energy: -205.931 where: short stacking energy: -86.852 Base-Backbone interact. energy: -0.780 local terms energy: -103.030476 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -13.172 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -26.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -222.802417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.802417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.802417 (E_RNA) where: Base-Base interactions energy: -132.406 where: short stacking energy: -61.449 Base-Backbone interact. energy: 0.360 local terms energy: -90.756603 where: bonds (distance) C4'-P energy: -16.731 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -25.050 flat angles P-C4'-P energy: -11.655 tors. eta vs tors. theta energy: -13.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -125.439327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.439327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.439327 (E_RNA) where: Base-Base interactions energy: -53.079 where: short stacking energy: -43.668 Base-Backbone interact. energy: -0.619 local terms energy: -71.741061 where: bonds (distance) C4'-P energy: -14.853 bonds (distance) P-C4' energy: -21.109 flat angles C4'-P-C4' energy: -18.453 flat angles P-C4'-P energy: -8.398 tors. eta vs tors. theta energy: -8.928 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: 2 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -119.737932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.737932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.737932 (E_RNA) where: Base-Base interactions energy: -48.452 where: short stacking energy: -35.852 Base-Backbone interact. energy: 0.007 local terms energy: -71.292250 where: bonds (distance) C4'-P energy: -17.031 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -13.591 flat angles P-C4'-P energy: -13.495 tors. eta vs tors. theta energy: -2.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -118.204600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.204600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.204600 (E_RNA) where: Base-Base interactions energy: -43.505 where: short stacking energy: -28.548 Base-Backbone interact. energy: -0.975 local terms energy: -73.724603 where: bonds (distance) C4'-P energy: -16.780 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -15.701 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -0.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -388.254090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.254090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.254090 (E_RNA) where: Base-Base interactions energy: -262.014 where: short stacking energy: -114.452 Base-Backbone interact. energy: -0.099 local terms energy: -126.140883 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -16.993 flat angles C4'-P-C4' energy: -26.129 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -37.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -383.646318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.646318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.646318 (E_RNA) where: Base-Base interactions energy: -252.488 where: short stacking energy: -116.771 Base-Backbone interact. energy: -0.005 local terms energy: -131.153532 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -33.669 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: 9 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -383.790007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.790007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.790007 (E_RNA) where: Base-Base interactions energy: -258.902 where: short stacking energy: -112.768 Base-Backbone interact. energy: -0.041 local terms energy: -124.847559 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -19.720 flat angles C4'-P-C4' energy: -24.527 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -37.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -368.277809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.277809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.277809 (E_RNA) where: Base-Base interactions energy: -251.397 where: short stacking energy: -114.381 Base-Backbone interact. energy: -0.071 local terms energy: -116.809683 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -25.515 flat angles P-C4'-P energy: -15.289 tors. eta vs tors. theta energy: -33.523 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: 5, replica: 8 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -329.932056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.932056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.932056 (E_RNA) where: Base-Base interactions energy: -218.908 where: short stacking energy: -94.977 Base-Backbone interact. energy: -0.029 local terms energy: -110.994900 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -20.979 flat angles C4'-P-C4' energy: -23.439 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -25.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -314.804738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.804738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.804738 (E_RNA) where: Base-Base interactions energy: -225.410 where: short stacking energy: -88.286 Base-Backbone interact. energy: -0.139 local terms energy: -89.255547 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -14.626 flat angles C4'-P-C4' energy: -20.185 flat angles P-C4'-P energy: -14.447 tors. eta vs tors. theta energy: -20.706 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: 6 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -227.591599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.591599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.591599 (E_RNA) where: Base-Base interactions energy: -144.556 where: short stacking energy: -68.915 Base-Backbone interact. energy: -0.877 local terms energy: -82.158645 where: bonds (distance) C4'-P energy: -13.177 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -20.808 flat angles P-C4'-P energy: -13.886 tors. eta vs tors. theta energy: -12.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -137.998044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.998044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.998044 (E_RNA) where: Base-Base interactions energy: -49.993 where: short stacking energy: -47.833 Base-Backbone interact. energy: 0.812 local terms energy: -88.817193 where: bonds (distance) C4'-P energy: -21.500 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -20.257 flat angles P-C4'-P energy: -15.000 tors. eta vs tors. theta energy: -8.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -126.481586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.481586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.481586 (E_RNA) where: Base-Base interactions energy: -56.828 where: short stacking energy: -39.199 Base-Backbone interact. energy: -0.873 local terms energy: -68.780857 where: bonds (distance) C4'-P energy: -16.899 bonds (distance) P-C4' energy: -16.505 flat angles C4'-P-C4' energy: -16.854 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -1.290 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: 1 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -105.379498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.379498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.379498 (E_RNA) where: Base-Base interactions energy: -37.181 where: short stacking energy: -20.621 Base-Backbone interact. energy: -1.314 local terms energy: -66.884818 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -17.048 flat angles P-C4'-P energy: -11.199 tors. eta vs tors. theta energy: -0.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -392.546372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.546372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.546372 (E_RNA) where: Base-Base interactions energy: -271.580 where: short stacking energy: -126.698 Base-Backbone interact. energy: -0.120 local terms energy: -120.846405 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -17.871 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -33.976 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: 2, replica: 10 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -390.430042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.430042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.430042 (E_RNA) where: Base-Base interactions energy: -267.071 where: short stacking energy: -126.328 Base-Backbone interact. energy: -1.134 local terms energy: -122.225103 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -25.613 flat angles P-C4'-P energy: -16.095 tors. eta vs tors. theta energy: -35.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -383.374443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.374443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.374443 (E_RNA) where: Base-Base interactions energy: -257.996 where: short stacking energy: -114.345 Base-Backbone interact. energy: -0.001 local terms energy: -125.377624 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -24.687 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -38.868 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: 4, replica: 3 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -374.795735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.795735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.795735 (E_RNA) where: Base-Base interactions energy: -257.804 where: short stacking energy: -115.012 Base-Backbone interact. energy: -0.074 local terms energy: -116.917894 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -23.553 flat angles P-C4'-P energy: -14.662 tors. eta vs tors. theta energy: -33.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -307.555608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.555608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.555608 (E_RNA) where: Base-Base interactions energy: -207.421 where: short stacking energy: -74.809 Base-Backbone interact. energy: -0.201 local terms energy: -99.933770 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -18.167 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -21.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -302.385552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.385552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.385552 (E_RNA) where: Base-Base interactions energy: -214.358 where: short stacking energy: -94.257 Base-Backbone interact. energy: -0.616 local terms energy: -87.411512 where: bonds (distance) C4'-P energy: -16.200 bonds (distance) P-C4' energy: -18.571 flat angles C4'-P-C4' energy: -22.043 flat angles P-C4'-P energy: -7.400 tors. eta vs tors. theta energy: -23.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -236.951039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.951039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.951039 (E_RNA) where: Base-Base interactions energy: -145.330 where: short stacking energy: -64.375 Base-Backbone interact. energy: 0.671 local terms energy: -92.291256 where: bonds (distance) C4'-P energy: -17.185 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -22.471 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -11.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -138.147862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.147862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.147862 (E_RNA) where: Base-Base interactions energy: -58.529 where: short stacking energy: -43.850 Base-Backbone interact. energy: -0.173 local terms energy: -79.445459 where: bonds (distance) C4'-P energy: -18.683 bonds (distance) P-C4' energy: -18.061 flat angles C4'-P-C4' energy: -19.616 flat angles P-C4'-P energy: -12.697 tors. eta vs tors. theta energy: -10.389 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: 1 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -128.494002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.494002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.494002 (E_RNA) where: Base-Base interactions energy: -50.591 where: short stacking energy: -44.299 Base-Backbone interact. energy: -0.052 local terms energy: -77.851219 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -20.480 flat angles P-C4'-P energy: -9.922 tors. eta vs tors. theta energy: -3.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -106.823704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.823704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.823704 (E_RNA) where: Base-Base interactions energy: -38.912 where: short stacking energy: -24.971 Base-Backbone interact. energy: -0.529 local terms energy: -67.382761 where: bonds (distance) C4'-P energy: -21.094 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -12.553 flat angles P-C4'-P energy: -12.909 tors. eta vs tors. theta energy: 1.725 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: 227 Temperature: 0.900000 Total energy: -405.946336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.946336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.946336 (E_RNA) where: Base-Base interactions energy: -272.228 where: short stacking energy: -126.287 Base-Backbone interact. energy: 0.273 local terms energy: -133.992252 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -39.332 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: 9 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -388.182620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.182620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.182620 (E_RNA) where: Base-Base interactions energy: -262.925 where: short stacking energy: -117.401 Base-Backbone interact. energy: -0.000 local terms energy: -125.257045 where: bonds (distance) C4'-P energy: -19.375 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -26.097 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -36.957 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: 3, replica: 10 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -376.309152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.309152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.309152 (E_RNA) where: Base-Base interactions energy: -256.792 where: short stacking energy: -112.924 Base-Backbone interact. energy: -1.100 local terms energy: -118.416762 where: bonds (distance) C4'-P energy: -17.234 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -23.561 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -37.063 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: 3 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -370.820980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.820980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.820980 (E_RNA) where: Base-Base interactions energy: -255.670 where: short stacking energy: -112.411 Base-Backbone interact. energy: -0.062 local terms energy: -115.088282 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -20.453 flat angles C4'-P-C4' energy: -24.534 flat angles P-C4'-P energy: -14.550 tors. eta vs tors. theta energy: -35.274 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: 227 Temperature: 1.100000 Total energy: -285.289749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.289749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.289749 (E_RNA) where: Base-Base interactions energy: -183.391 where: short stacking energy: -71.740 Base-Backbone interact. energy: -0.567 local terms energy: -101.332010 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -23.655 flat angles P-C4'-P energy: -10.219 tors. eta vs tors. theta energy: -21.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -319.046797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.046797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.046797 (E_RNA) where: Base-Base interactions energy: -220.278 where: short stacking energy: -76.988 Base-Backbone interact. energy: -0.716 local terms energy: -98.052437 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -19.985 flat angles P-C4'-P energy: -11.477 tors. eta vs tors. theta energy: -22.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -281.460700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.460700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.460700 (E_RNA) where: Base-Base interactions energy: -179.862 where: short stacking energy: -85.627 Base-Backbone interact. energy: -0.257 local terms energy: -101.341603 where: bonds (distance) C4'-P energy: -15.037 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -25.678 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -19.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -148.326247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.326247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.326247 (E_RNA) where: Base-Base interactions energy: -71.904 where: short stacking energy: -50.249 Base-Backbone interact. energy: 2.748 local terms energy: -79.169686 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -14.855 flat angles P-C4'-P energy: -8.559 tors. eta vs tors. theta energy: -13.092 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: 2 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -111.733505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.733505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.733505 (E_RNA) where: Base-Base interactions energy: -35.818 where: short stacking energy: -33.718 Base-Backbone interact. energy: 1.150 local terms energy: -77.064774 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -21.491 flat angles P-C4'-P energy: -11.862 tors. eta vs tors. theta energy: -0.900 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: 10, replica: 4 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -107.103998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.103998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.103998 (E_RNA) where: Base-Base interactions energy: -40.127 where: short stacking energy: -36.466 Base-Backbone interact. energy: -0.710 local terms energy: -66.266686 where: bonds (distance) C4'-P energy: -7.749 bonds (distance) P-C4' energy: -19.774 flat angles C4'-P-C4' energy: -21.116 flat angles P-C4'-P energy: -15.712 tors. eta vs tors. theta energy: -1.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -395.185938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.185938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.185938 (E_RNA) where: Base-Base interactions energy: -274.455 where: short stacking energy: -119.139 Base-Backbone interact. energy: 1.665 local terms energy: -122.395501 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -25.886 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: -34.457 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: 228 Temperature: 0.950000 Total energy: -389.248683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.248683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.248683 (E_RNA) where: Base-Base interactions energy: -262.137 where: short stacking energy: -117.145 Base-Backbone interact. energy: -0.001 local terms energy: -127.111349 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -35.332 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: 3, replica: 3 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -370.532715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.532715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.532715 (E_RNA) where: Base-Base interactions energy: -258.715 where: short stacking energy: -113.318 Base-Backbone interact. energy: -0.193 local terms energy: -111.625502 where: bonds (distance) C4'-P energy: -15.901 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -24.985 flat angles P-C4'-P energy: -14.393 tors. eta vs tors. theta energy: -30.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -361.704082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.704082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.704082 (E_RNA) where: Base-Base interactions energy: -257.525 where: short stacking energy: -115.782 Base-Backbone interact. energy: -1.320 local terms energy: -102.858917 where: bonds (distance) C4'-P energy: -10.184 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -22.671 flat angles P-C4'-P energy: -12.303 tors. eta vs tors. theta energy: -34.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -327.595352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.595352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.595352 (E_RNA) where: Base-Base interactions energy: -220.877 where: short stacking energy: -84.832 Base-Backbone interact. energy: -0.166 local terms energy: -106.551556 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -18.274 flat angles C4'-P-C4' energy: -22.894 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -23.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -263.103590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.103590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.103590 (E_RNA) where: Base-Base interactions energy: -163.536 where: short stacking energy: -77.783 Base-Backbone interact. energy: 1.247 local terms energy: -100.815074 where: bonds (distance) C4'-P energy: -18.736 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -24.528 flat angles P-C4'-P energy: -14.078 tors. eta vs tors. theta energy: -18.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -297.401923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.401923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.401923 (E_RNA) where: Base-Base interactions energy: -202.592 where: short stacking energy: -84.270 Base-Backbone interact. energy: 0.163 local terms energy: -94.973414 where: bonds (distance) C4'-P energy: -12.641 bonds (distance) P-C4' energy: -21.099 flat angles C4'-P-C4' energy: -18.016 flat angles P-C4'-P energy: -13.841 tors. eta vs tors. theta energy: -29.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -122.356963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.356963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.356963 (E_RNA) where: Base-Base interactions energy: -51.584 where: short stacking energy: -36.261 Base-Backbone interact. energy: 1.489 local terms energy: -72.262267 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -17.443 flat angles C4'-P-C4' energy: -20.736 flat angles P-C4'-P energy: -7.649 tors. eta vs tors. theta energy: -2.254 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: 4 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -122.119222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.119222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.119222 (E_RNA) where: Base-Base interactions energy: -57.403 where: short stacking energy: -36.661 Base-Backbone interact. energy: 2.698 local terms energy: -67.414223 where: bonds (distance) C4'-P energy: -20.131 bonds (distance) P-C4' energy: -15.246 flat angles C4'-P-C4' energy: -16.586 flat angles P-C4'-P energy: -13.079 tors. eta vs tors. theta energy: -2.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -101.566162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.566162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.566162 (E_RNA) where: Base-Base interactions energy: -32.502 where: short stacking energy: -31.593 Base-Backbone interact. energy: 0.274 local terms energy: -69.338143 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -15.270 flat angles P-C4'-P energy: -12.510 tors. eta vs tors. theta energy: 1.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -401.917129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.917129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.917129 (E_RNA) where: Base-Base interactions energy: -273.394 where: short stacking energy: -118.397 Base-Backbone interact. energy: -0.353 local terms energy: -128.170117 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -27.389 flat angles P-C4'-P energy: -14.586 tors. eta vs tors. theta energy: -37.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -392.147357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.147357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.147357 (E_RNA) where: Base-Base interactions energy: -272.164 where: short stacking energy: -114.774 Base-Backbone interact. energy: -0.015 local terms energy: -119.968203 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -21.846 flat angles C4'-P-C4' energy: -23.834 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -34.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -380.518148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.518148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.518148 (E_RNA) where: Base-Base interactions energy: -255.148 where: short stacking energy: -111.346 Base-Backbone interact. energy: -0.010 local terms energy: -125.360499 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -25.007 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -34.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -377.161191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.161191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.161191 (E_RNA) where: Base-Base interactions energy: -254.227 where: short stacking energy: -117.148 Base-Backbone interact. energy: -0.014 local terms energy: -122.920589 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -25.550 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -33.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -346.754780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.754780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.754780 (E_RNA) where: Base-Base interactions energy: -231.765 where: short stacking energy: -100.642 Base-Backbone interact. energy: -0.157 local terms energy: -114.833265 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -24.442 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: -29.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -328.875748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.875748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.875748 (E_RNA) where: Base-Base interactions energy: -214.283 where: short stacking energy: -101.584 Base-Backbone interact. energy: -0.231 local terms energy: -114.362121 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -24.746 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -31.513 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: 5 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -281.216818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.216818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.216818 (E_RNA) where: Base-Base interactions energy: -182.232 where: short stacking energy: -81.258 Base-Backbone interact. energy: 0.135 local terms energy: -99.119875 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -24.190 flat angles P-C4'-P energy: -8.221 tors. eta vs tors. theta energy: -21.405 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: 1 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -133.068086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.068086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.068086 (E_RNA) where: Base-Base interactions energy: -60.835 where: short stacking energy: -41.825 Base-Backbone interact. energy: 0.434 local terms energy: -72.666754 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -13.598 flat angles P-C4'-P energy: -14.617 tors. eta vs tors. theta energy: -5.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -124.123302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.123302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.123302 (E_RNA) where: Base-Base interactions energy: -49.729 where: short stacking energy: -33.131 Base-Backbone interact. energy: -0.157 local terms energy: -74.237096 where: bonds (distance) C4'-P energy: -17.623 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -18.115 flat angles P-C4'-P energy: -13.442 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: 2 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -108.202017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.202017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.202017 (E_RNA) where: Base-Base interactions energy: -32.590 where: short stacking energy: -30.989 Base-Backbone interact. energy: -0.253 local terms energy: -75.359505 where: bonds (distance) C4'-P energy: -15.879 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -17.742 flat angles P-C4'-P energy: -11.759 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: 230 Temperature: 0.900000 Total energy: -391.357664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.357664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.357664 (E_RNA) where: Base-Base interactions energy: -268.853 where: short stacking energy: -114.342 Base-Backbone interact. energy: -0.014 local terms energy: -122.491435 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -24.943 flat angles P-C4'-P energy: -16.078 tors. eta vs tors. theta energy: -33.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -381.278567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.278567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.278567 (E_RNA) where: Base-Base interactions energy: -261.337 where: short stacking energy: -109.571 Base-Backbone interact. energy: -0.103 local terms energy: -119.838843 where: bonds (distance) C4'-P energy: -19.608 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -23.995 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -34.288 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: 3, replica: 3 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -378.975357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.975357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.975357 (E_RNA) where: Base-Base interactions energy: -254.628 where: short stacking energy: -115.066 Base-Backbone interact. energy: -0.650 local terms energy: -123.697228 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -14.224 tors. eta vs tors. theta energy: -36.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -375.243791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.243791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.243791 (E_RNA) where: Base-Base interactions energy: -255.715 where: short stacking energy: -118.933 Base-Backbone interact. energy: -0.004 local terms energy: -119.524478 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -20.813 flat angles C4'-P-C4' energy: -23.703 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -34.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -316.207621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.207621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.207621 (E_RNA) where: Base-Base interactions energy: -209.561 where: short stacking energy: -90.618 Base-Backbone interact. energy: -0.266 local terms energy: -106.380469 where: bonds (distance) C4'-P energy: -23.152 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -20.423 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -25.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -327.495323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.495323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.495323 (E_RNA) where: Base-Base interactions energy: -226.743 where: short stacking energy: -91.691 Base-Backbone interact. energy: -0.415 local terms energy: -100.337942 where: bonds (distance) C4'-P energy: -17.538 bonds (distance) P-C4' energy: -16.322 flat angles C4'-P-C4' energy: -24.749 flat angles P-C4'-P energy: -16.121 tors. eta vs tors. theta energy: -25.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -278.823706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.823706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.823706 (E_RNA) where: Base-Base interactions energy: -187.519 where: short stacking energy: -68.043 Base-Backbone interact. energy: -0.997 local terms energy: -90.308540 where: bonds (distance) C4'-P energy: -17.035 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -17.221 flat angles P-C4'-P energy: -11.401 tors. eta vs tors. theta energy: -21.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -133.777800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.777800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.777800 (E_RNA) where: Base-Base interactions energy: -50.150 where: short stacking energy: -46.655 Base-Backbone interact. energy: -0.069 local terms energy: -83.558609 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -22.505 flat angles P-C4'-P energy: -12.488 tors. eta vs tors. theta energy: -8.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -125.619841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.619841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.619841 (E_RNA) where: Base-Base interactions energy: -58.927 where: short stacking energy: -44.753 Base-Backbone interact. energy: -1.439 local terms energy: -65.253696 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -3.789 flat angles P-C4'-P energy: -4.707 tors. eta vs tors. theta energy: -9.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -122.085986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.085986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.085986 (E_RNA) where: Base-Base interactions energy: -61.079 where: short stacking energy: -49.581 Base-Backbone interact. energy: -0.747 local terms energy: -60.260718 where: bonds (distance) C4'-P energy: -15.308 bonds (distance) P-C4' energy: -16.340 flat angles C4'-P-C4' energy: -11.842 flat angles P-C4'-P energy: -10.216 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: 1, replica: 7 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -400.141970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.141970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.141970 (E_RNA) where: Base-Base interactions energy: -279.263 where: short stacking energy: -119.218 Base-Backbone interact. energy: -0.266 local terms energy: -120.612709 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -26.073 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -32.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -389.281126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.281126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.281126 (E_RNA) where: Base-Base interactions energy: -269.914 where: short stacking energy: -113.438 Base-Backbone interact. energy: 1.443 local terms energy: -120.810771 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -24.037 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -34.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -371.151490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.151490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.151490 (E_RNA) where: Base-Base interactions energy: -252.296 where: short stacking energy: -113.329 Base-Backbone interact. energy: -0.568 local terms energy: -118.286777 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -24.244 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: -30.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -381.292893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.292893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.292893 (E_RNA) where: Base-Base interactions energy: -256.298 where: short stacking energy: -121.756 Base-Backbone interact. energy: -0.001 local terms energy: -124.993969 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -36.793 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: 5, replica: 6 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -316.393770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.393770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.393770 (E_RNA) where: Base-Base interactions energy: -200.414 where: short stacking energy: -88.497 Base-Backbone interact. energy: -0.390 local terms energy: -115.589617 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -23.652 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -25.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -273.349585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.349585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.349585 (E_RNA) where: Base-Base interactions energy: -183.525 where: short stacking energy: -76.832 Base-Backbone interact. energy: 2.300 local terms energy: -92.124665 where: bonds (distance) C4'-P energy: -17.225 bonds (distance) P-C4' energy: -19.610 flat angles C4'-P-C4' energy: -20.372 flat angles P-C4'-P energy: -10.108 tors. eta vs tors. theta energy: -24.810 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: 8 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -316.726461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.726461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.726461 (E_RNA) where: Base-Base interactions energy: -216.163 where: short stacking energy: -88.141 Base-Backbone interact. energy: -0.409 local terms energy: -100.153939 where: bonds (distance) C4'-P energy: -20.892 bonds (distance) P-C4' energy: -20.022 flat angles C4'-P-C4' energy: -24.082 flat angles P-C4'-P energy: -12.675 tors. eta vs tors. theta energy: -22.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -113.769679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.769679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.769679 (E_RNA) where: Base-Base interactions energy: -51.915 where: short stacking energy: -31.743 Base-Backbone interact. energy: 1.194 local terms energy: -63.048514 where: bonds (distance) C4'-P energy: -8.367 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -20.710 flat angles P-C4'-P energy: -8.017 tors. eta vs tors. theta energy: -2.940 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: 9, replica: 2 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -134.741215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.741215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.741215 (E_RNA) where: Base-Base interactions energy: -61.310 where: short stacking energy: -36.640 Base-Backbone interact. energy: 0.020 local terms energy: -73.451154 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -23.777 flat angles P-C4'-P energy: -2.209 tors. eta vs tors. theta energy: -4.117 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: 10, replica: 4 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -103.692891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.692891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.692891 (E_RNA) where: Base-Base interactions energy: -39.379 where: short stacking energy: -33.192 Base-Backbone interact. energy: -1.208 local terms energy: -63.105788 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -16.498 flat angles P-C4'-P energy: -9.168 tors. eta vs tors. theta energy: 3.964 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: 1, replica: 7 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -386.562150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.562150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.562150 (E_RNA) where: Base-Base interactions energy: -267.815 where: short stacking energy: -112.073 Base-Backbone interact. energy: -0.092 local terms energy: -118.655532 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -25.127 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -32.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -393.380699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.380699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.380699 (E_RNA) where: Base-Base interactions energy: -265.600 where: short stacking energy: -121.032 Base-Backbone interact. energy: 0.759 local terms energy: -128.539326 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -24.054 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -36.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -373.854789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.854789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.854789 (E_RNA) where: Base-Base interactions energy: -258.337 where: short stacking energy: -118.471 Base-Backbone interact. energy: -0.205 local terms energy: -115.312973 where: bonds (distance) C4'-P energy: -17.883 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -25.177 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -33.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -362.762326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.762326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.762326 (E_RNA) where: Base-Base interactions energy: -248.514 where: short stacking energy: -112.140 Base-Backbone interact. energy: -1.038 local terms energy: -113.209557 where: bonds (distance) C4'-P energy: -17.897 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -9.655 tors. eta vs tors. theta energy: -33.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -307.579391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.579391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.579391 (E_RNA) where: Base-Base interactions energy: -201.379 where: short stacking energy: -84.188 Base-Backbone interact. energy: -0.149 local terms energy: -106.051194 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -24.944 flat angles P-C4'-P energy: -8.974 tors. eta vs tors. theta energy: -23.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -265.145277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.145277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.145277 (E_RNA) where: Base-Base interactions energy: -170.676 where: short stacking energy: -82.348 Base-Backbone interact. energy: 0.967 local terms energy: -95.436132 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -17.855 flat angles P-C4'-P energy: -12.626 tors. eta vs tors. theta energy: -23.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -240.708014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.708014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.708014 (E_RNA) where: Base-Base interactions energy: -153.411 where: short stacking energy: -66.997 Base-Backbone interact. energy: -0.343 local terms energy: -86.953833 where: bonds (distance) C4'-P energy: -23.003 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -12.143 flat angles P-C4'-P energy: -9.670 tors. eta vs tors. theta energy: -19.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -125.566976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.566976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.566976 (E_RNA) where: Base-Base interactions energy: -47.763 where: short stacking energy: -40.487 Base-Backbone interact. energy: 0.295 local terms energy: -78.098539 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -20.692 flat angles C4'-P-C4' energy: -18.637 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: -3.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -116.310921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.310921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.310921 (E_RNA) where: Base-Base interactions energy: -37.731 where: short stacking energy: -26.934 Base-Backbone interact. energy: 0.419 local terms energy: -78.998381 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -23.183 flat angles P-C4'-P energy: -10.974 tors. eta vs tors. theta energy: 0.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -104.520994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.520994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.520994 (E_RNA) where: Base-Base interactions energy: -37.787 where: short stacking energy: -28.980 Base-Backbone interact. energy: -0.157 local terms energy: -66.576705 where: bonds (distance) C4'-P energy: -13.847 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -13.459 flat angles P-C4'-P energy: -13.205 tors. eta vs tors. theta energy: -4.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -399.528235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.528235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.528235 (E_RNA) where: Base-Base interactions energy: -275.713 where: short stacking energy: -125.170 Base-Backbone interact. energy: -0.223 local terms energy: -123.592150 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -35.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -391.192093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.192093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.192093 (E_RNA) where: Base-Base interactions energy: -261.538 where: short stacking energy: -123.559 Base-Backbone interact. energy: -0.455 local terms energy: -129.199797 where: bonds (distance) C4'-P energy: -20.154 bonds (distance) P-C4' energy: -22.485 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -38.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -377.085856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.085856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.085856 (E_RNA) where: Base-Base interactions energy: -258.266 where: short stacking energy: -118.342 Base-Backbone interact. energy: -0.127 local terms energy: -118.692983 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -19.099 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -34.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -362.553254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.553254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.553254 (E_RNA) where: Base-Base interactions energy: -248.084 where: short stacking energy: -104.101 Base-Backbone interact. energy: -0.003 local terms energy: -114.466024 where: bonds (distance) C4'-P energy: -20.929 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -20.533 flat angles P-C4'-P energy: -16.079 tors. eta vs tors. theta energy: -31.427 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: 6 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -320.314889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.314889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.314889 (E_RNA) where: Base-Base interactions energy: -207.493 where: short stacking energy: -89.989 Base-Backbone interact. energy: -0.064 local terms energy: -112.757829 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -26.120 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -26.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -277.124667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.124667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.124667 (E_RNA) where: Base-Base interactions energy: -182.942 where: short stacking energy: -79.713 Base-Backbone interact. energy: -0.017 local terms energy: -94.165598 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -16.717 flat angles C4'-P-C4' energy: -16.935 flat angles P-C4'-P energy: -14.636 tors. eta vs tors. theta energy: -25.523 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: 8 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -191.286514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.286514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.286514 (E_RNA) where: Base-Base interactions energy: -107.900 where: short stacking energy: -44.373 Base-Backbone interact. energy: -1.432 local terms energy: -81.954348 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -19.271 flat angles C4'-P-C4' energy: -22.576 flat angles P-C4'-P energy: -11.285 tors. eta vs tors. theta energy: -6.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -111.838719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.838719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.838719 (E_RNA) where: Base-Base interactions energy: -39.112 where: short stacking energy: -29.869 Base-Backbone interact. energy: -0.112 local terms energy: -72.615328 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -18.581 flat angles P-C4'-P energy: -9.947 tors. eta vs tors. theta energy: 1.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -117.672541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.672541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.672541 (E_RNA) where: Base-Base interactions energy: -46.121 where: short stacking energy: -38.492 Base-Backbone interact. energy: -0.494 local terms energy: -71.057787 where: bonds (distance) C4'-P energy: -17.366 bonds (distance) P-C4' energy: -19.299 flat angles C4'-P-C4' energy: -20.365 flat angles P-C4'-P energy: -8.441 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: 10, replica: 2 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -106.807434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.807434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.807434 (E_RNA) where: Base-Base interactions energy: -42.074 where: short stacking energy: -28.193 Base-Backbone interact. energy: -0.692 local terms energy: -64.042271 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -11.774 flat angles P-C4'-P energy: -7.395 tors. eta vs tors. theta energy: 4.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -391.253497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.253497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.253497 (E_RNA) where: Base-Base interactions energy: -269.636 where: short stacking energy: -120.150 Base-Backbone interact. energy: -0.244 local terms energy: -121.374420 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -23.006 flat angles P-C4'-P energy: -14.699 tors. eta vs tors. theta energy: -36.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -374.193321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.193321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.193321 (E_RNA) where: Base-Base interactions energy: -249.489 where: short stacking energy: -107.050 Base-Backbone interact. energy: -1.532 local terms energy: -123.172474 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -23.800 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -30.452 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: 3 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -368.138826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.138826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.138826 (E_RNA) where: Base-Base interactions energy: -245.589 where: short stacking energy: -112.559 Base-Backbone interact. energy: -0.001 local terms energy: -122.548643 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -25.938 flat angles P-C4'-P energy: -13.591 tors. eta vs tors. theta energy: -35.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -381.326949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.326949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.326949 (E_RNA) where: Base-Base interactions energy: -260.663 where: short stacking energy: -117.724 Base-Backbone interact. energy: -0.790 local terms energy: -119.874504 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -27.251 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -33.638 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: 6 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -315.560569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.560569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.560569 (E_RNA) where: Base-Base interactions energy: -206.480 where: short stacking energy: -91.139 Base-Backbone interact. energy: 0.995 local terms energy: -110.075226 where: bonds (distance) C4'-P energy: -18.878 bonds (distance) P-C4' energy: -17.272 flat angles C4'-P-C4' energy: -24.263 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -28.736 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: 5 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -273.660180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.660180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.660180 (E_RNA) where: Base-Base interactions energy: -182.066 where: short stacking energy: -93.772 Base-Backbone interact. energy: -0.239 local terms energy: -91.354730 where: bonds (distance) C4'-P energy: -18.056 bonds (distance) P-C4' energy: -13.798 flat angles C4'-P-C4' energy: -18.314 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -22.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -225.591656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.591656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.591656 (E_RNA) where: Base-Base interactions energy: -129.800 where: short stacking energy: -64.674 Base-Backbone interact. energy: -1.521 local terms energy: -94.271254 where: bonds (distance) C4'-P energy: -19.103 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -24.240 flat angles P-C4'-P energy: -11.196 tors. eta vs tors. theta energy: -16.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -126.751254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.751254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.751254 (E_RNA) where: Base-Base interactions energy: -53.595 where: short stacking energy: -47.451 Base-Backbone interact. energy: 0.260 local terms energy: -73.416554 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -16.592 flat angles C4'-P-C4' energy: -24.258 flat angles P-C4'-P energy: -11.815 tors. eta vs tors. theta energy: 0.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -113.853594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.853594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.853594 (E_RNA) where: Base-Base interactions energy: -45.022 where: short stacking energy: -34.013 Base-Backbone interact. energy: 0.024 local terms energy: -68.855581 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -16.692 flat angles C4'-P-C4' energy: -20.856 flat angles P-C4'-P energy: -9.619 tors. eta vs tors. theta energy: -3.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -116.073376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.073376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.073376 (E_RNA) where: Base-Base interactions energy: -50.484 where: short stacking energy: -31.417 Base-Backbone interact. energy: -3.145 local terms energy: -62.443675 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -15.619 flat angles P-C4'-P energy: -0.631 tors. eta vs tors. theta energy: -1.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -388.180136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.180136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.180136 (E_RNA) where: Base-Base interactions energy: -262.379 where: short stacking energy: -115.123 Base-Backbone interact. energy: -0.153 local terms energy: -125.648144 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -20.911 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -34.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -391.494880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.494880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.494880 (E_RNA) where: Base-Base interactions energy: -262.027 where: short stacking energy: -116.302 Base-Backbone interact. energy: -0.215 local terms energy: -129.252711 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -24.531 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -35.845 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: 3 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -358.901411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.901411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.901411 (E_RNA) where: Base-Base interactions energy: -239.230 where: short stacking energy: -99.454 Base-Backbone interact. energy: -0.081 local terms energy: -119.590404 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -24.863 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -31.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -372.631835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.631835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.631835 (E_RNA) where: Base-Base interactions energy: -253.848 where: short stacking energy: -114.174 Base-Backbone interact. energy: -0.055 local terms energy: -118.728793 where: bonds (distance) C4'-P energy: -16.360 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -25.516 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -34.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -308.551708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.551708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.551708 (E_RNA) where: Base-Base interactions energy: -205.097 where: short stacking energy: -87.957 Base-Backbone interact. energy: -0.957 local terms energy: -102.497071 where: bonds (distance) C4'-P energy: -16.360 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -12.847 tors. eta vs tors. theta energy: -26.210 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: 6, replica: 5 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -310.972489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.972489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.972489 (E_RNA) where: Base-Base interactions energy: -210.498 where: short stacking energy: -87.184 Base-Backbone interact. energy: -0.081 local terms energy: -100.393010 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -21.466 flat angles P-C4'-P energy: -13.397 tors. eta vs tors. theta energy: -22.167 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: 7, replica: 8 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -246.961495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.961495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.961495 (E_RNA) where: Base-Base interactions energy: -151.162 where: short stacking energy: -69.585 Base-Backbone interact. energy: -0.519 local terms energy: -95.280684 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -20.921 flat angles C4'-P-C4' energy: -24.730 flat angles P-C4'-P energy: -14.649 tors. eta vs tors. theta energy: -15.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -127.794734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.794734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.794734 (E_RNA) where: Base-Base interactions energy: -46.349 where: short stacking energy: -46.349 Base-Backbone interact. energy: -0.005 local terms energy: -81.440981 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -14.901 flat angles P-C4'-P energy: -11.264 tors. eta vs tors. theta energy: -10.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -122.481636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.481636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.481636 (E_RNA) where: Base-Base interactions energy: -45.184 where: short stacking energy: -41.401 Base-Backbone interact. energy: -0.697 local terms energy: -76.600211 where: bonds (distance) C4'-P energy: -16.582 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -18.427 flat angles P-C4'-P energy: -11.204 tors. eta vs tors. theta energy: -8.377 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: 1 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -128.426910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.426910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.426910 (E_RNA) where: Base-Base interactions energy: -57.189 where: short stacking energy: -43.044 Base-Backbone interact. energy: -0.244 local terms energy: -70.994567 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -20.194 flat angles C4'-P-C4' energy: -17.142 flat angles P-C4'-P energy: -8.422 tors. eta vs tors. theta energy: -6.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -389.872803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.872803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.872803 (E_RNA) where: Base-Base interactions energy: -268.591 where: short stacking energy: -110.582 Base-Backbone interact. energy: -0.760 local terms energy: -120.521912 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -21.275 flat angles P-C4'-P energy: -19.155 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: 2, replica: 7 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -387.411868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.411868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.411868 (E_RNA) where: Base-Base interactions energy: -269.482 where: short stacking energy: -118.280 Base-Backbone interact. energy: -0.747 local terms energy: -117.182314 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -19.898 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -36.496 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: 3, replica: 9 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -384.804636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.804636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.804636 (E_RNA) where: Base-Base interactions energy: -255.908 where: short stacking energy: -116.798 Base-Backbone interact. energy: -0.069 local terms energy: -128.827128 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -22.765 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -38.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -377.054071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.054071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.054071 (E_RNA) where: Base-Base interactions energy: -253.508 where: short stacking energy: -107.788 Base-Backbone interact. energy: -0.003 local terms energy: -123.543505 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -24.730 flat angles P-C4'-P energy: -14.859 tors. eta vs tors. theta energy: -36.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -309.024992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.024992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.024992 (E_RNA) where: Base-Base interactions energy: -204.642 where: short stacking energy: -82.965 Base-Backbone interact. energy: 0.209 local terms energy: -104.592418 where: bonds (distance) C4'-P energy: -15.586 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -19.054 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: -28.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -305.355995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.355995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.355995 (E_RNA) where: Base-Base interactions energy: -204.308 where: short stacking energy: -92.554 Base-Backbone interact. energy: 0.920 local terms energy: -101.967474 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -23.234 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: -22.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -252.367998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.367998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.367998 (E_RNA) where: Base-Base interactions energy: -153.323 where: short stacking energy: -66.101 Base-Backbone interact. energy: -0.495 local terms energy: -98.549342 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -18.344 flat angles P-C4'-P energy: -15.549 tors. eta vs tors. theta energy: -20.674 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: 2 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -129.099238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.099238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.099238 (E_RNA) where: Base-Base interactions energy: -63.460 where: short stacking energy: -43.291 Base-Backbone interact. energy: -0.538 local terms energy: -65.100806 where: bonds (distance) C4'-P energy: -13.215 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -16.602 flat angles P-C4'-P energy: -7.680 tors. eta vs tors. theta energy: -4.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -133.028089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.028089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.028089 (E_RNA) where: Base-Base interactions energy: -58.973 where: short stacking energy: -49.438 Base-Backbone interact. energy: -0.088 local terms energy: -73.967121 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -11.813 flat angles C4'-P-C4' energy: -17.281 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -5.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -109.422278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.422278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.422278 (E_RNA) where: Base-Base interactions energy: -36.769 where: short stacking energy: -36.769 Base-Backbone interact. energy: -0.129 local terms energy: -72.523964 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -15.815 flat angles C4'-P-C4' energy: -18.003 flat angles P-C4'-P energy: -11.455 tors. eta vs tors. theta energy: -8.158 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: 10 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -394.326462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.326462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.326462 (E_RNA) where: Base-Base interactions energy: -267.685 where: short stacking energy: -120.363 Base-Backbone interact. energy: -0.776 local terms energy: -125.864734 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -36.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -393.407658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.407658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.407658 (E_RNA) where: Base-Base interactions energy: -269.206 where: short stacking energy: -113.498 Base-Backbone interact. energy: -1.430 local terms energy: -122.771898 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -21.531 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -36.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -389.618466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.618466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.618466 (E_RNA) where: Base-Base interactions energy: -262.148 where: short stacking energy: -123.827 Base-Backbone interact. energy: -0.277 local terms energy: -127.194292 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -26.964 flat angles P-C4'-P energy: -14.216 tors. eta vs tors. theta energy: -37.129 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: 3 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -368.527894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.527894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.527894 (E_RNA) where: Base-Base interactions energy: -252.605 where: short stacking energy: -112.355 Base-Backbone interact. energy: -0.055 local terms energy: -115.867856 where: bonds (distance) C4'-P energy: -11.926 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -24.724 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -35.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -310.621695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.621695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.621695 (E_RNA) where: Base-Base interactions energy: -197.380 where: short stacking energy: -78.052 Base-Backbone interact. energy: -0.859 local terms energy: -112.382294 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -20.451 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -26.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -302.118577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.118577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.118577 (E_RNA) where: Base-Base interactions energy: -198.956 where: short stacking energy: -95.778 Base-Backbone interact. energy: -0.996 local terms energy: -102.166421 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -19.019 flat angles C4'-P-C4' energy: -20.839 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: -28.572 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: 8 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -259.160327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.160327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.160327 (E_RNA) where: Base-Base interactions energy: -165.092 where: short stacking energy: -67.157 Base-Backbone interact. energy: -0.933 local terms energy: -93.135135 where: bonds (distance) C4'-P energy: -10.692 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -23.469 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -16.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -110.633535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.633535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.633535 (E_RNA) where: Base-Base interactions energy: -48.468 where: short stacking energy: -38.911 Base-Backbone interact. energy: -0.245 local terms energy: -61.921274 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -19.452 flat angles C4'-P-C4' energy: -15.706 flat angles P-C4'-P energy: -14.687 tors. eta vs tors. theta energy: 7.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -124.385853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.385853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.385853 (E_RNA) where: Base-Base interactions energy: -51.261 where: short stacking energy: -47.058 Base-Backbone interact. energy: -0.077 local terms energy: -73.048088 where: bonds (distance) C4'-P energy: -14.999 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -23.141 flat angles P-C4'-P energy: -11.768 tors. eta vs tors. theta energy: -4.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -110.350206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.350206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.350206 (E_RNA) where: Base-Base interactions energy: -35.037 where: short stacking energy: -29.043 Base-Backbone interact. energy: -0.456 local terms energy: -74.857640 where: bonds (distance) C4'-P energy: -18.909 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -20.651 flat angles P-C4'-P energy: -14.123 tors. eta vs tors. theta energy: 3.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -399.693755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.693755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.693755 (E_RNA) where: Base-Base interactions energy: -271.548 where: short stacking energy: -126.407 Base-Backbone interact. energy: -0.048 local terms energy: -128.097189 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -24.954 flat angles P-C4'-P energy: -18.420 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: 2, replica: 10 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -389.537953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.537953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.537953 (E_RNA) where: Base-Base interactions energy: -266.277 where: short stacking energy: -120.644 Base-Backbone interact. energy: -0.728 local terms energy: -122.532426 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -18.719 flat angles C4'-P-C4' energy: -25.020 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -34.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -382.825221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.825221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.825221 (E_RNA) where: Base-Base interactions energy: -259.280 where: short stacking energy: -115.891 Base-Backbone interact. energy: -0.006 local terms energy: -123.538604 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -21.191 flat angles C4'-P-C4' energy: -24.498 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -38.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -363.417036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.417036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.417036 (E_RNA) where: Base-Base interactions energy: -248.160 where: short stacking energy: -105.495 Base-Backbone interact. energy: -0.102 local terms energy: -115.154715 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -19.872 flat angles C4'-P-C4' energy: -25.158 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -35.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -310.261757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.261757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.261757 (E_RNA) where: Base-Base interactions energy: -208.430 where: short stacking energy: -95.156 Base-Backbone interact. energy: -0.069 local terms energy: -101.762820 where: bonds (distance) C4'-P energy: -13.549 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -19.711 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -27.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -321.880247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.880247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.880247 (E_RNA) where: Base-Base interactions energy: -219.116 where: short stacking energy: -89.790 Base-Backbone interact. energy: -0.909 local terms energy: -101.855413 where: bonds (distance) C4'-P energy: -16.877 bonds (distance) P-C4' energy: -18.218 flat angles C4'-P-C4' energy: -21.443 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: -31.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -270.120501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.120501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.120501 (E_RNA) where: Base-Base interactions energy: -184.924 where: short stacking energy: -80.096 Base-Backbone interact. energy: -0.302 local terms energy: -84.894351 where: bonds (distance) C4'-P energy: -17.694 bonds (distance) P-C4' energy: -12.394 flat angles C4'-P-C4' energy: -18.444 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -19.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -117.644673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.644673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.644673 (E_RNA) where: Base-Base interactions energy: -46.874 where: short stacking energy: -32.389 Base-Backbone interact. energy: 0.177 local terms energy: -70.947618 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -18.264 flat angles P-C4'-P energy: -10.409 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: 4 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -110.743204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.743204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.743204 (E_RNA) where: Base-Base interactions energy: -45.347 where: short stacking energy: -44.280 Base-Backbone interact. energy: -0.220 local terms energy: -65.176010 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -16.780 flat angles C4'-P-C4' energy: -16.933 flat angles P-C4'-P energy: -10.452 tors. eta vs tors. theta energy: 0.806 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: 10, replica: 2 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -116.030813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.030813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.030813 (E_RNA) where: Base-Base interactions energy: -46.925 where: short stacking energy: -25.827 Base-Backbone interact. energy: -0.250 local terms energy: -68.856017 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -17.533 flat angles P-C4'-P energy: -10.328 tors. eta vs tors. theta energy: 1.454 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: 1, replica: 7 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -384.093549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.093549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.093549 (E_RNA) where: Base-Base interactions energy: -253.908 where: short stacking energy: -114.131 Base-Backbone interact. energy: -0.001 local terms energy: -130.184556 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -24.418 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -37.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -383.543475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.543475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.543475 (E_RNA) where: Base-Base interactions energy: -265.354 where: short stacking energy: -120.380 Base-Backbone interact. energy: 1.718 local terms energy: -119.907429 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -17.684 flat angles C4'-P-C4' energy: -23.830 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -36.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -379.889285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.889285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.889285 (E_RNA) where: Base-Base interactions energy: -261.996 where: short stacking energy: -119.011 Base-Backbone interact. energy: -1.524 local terms energy: -116.369028 where: bonds (distance) C4'-P energy: -23.608 bonds (distance) P-C4' energy: -21.805 flat angles C4'-P-C4' energy: -21.225 flat angles P-C4'-P energy: -13.738 tors. eta vs tors. theta energy: -35.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -375.143063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.143063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.143063 (E_RNA) where: Base-Base interactions energy: -269.789 where: short stacking energy: -118.956 Base-Backbone interact. energy: -0.007 local terms energy: -105.347371 where: bonds (distance) C4'-P energy: -17.179 bonds (distance) P-C4' energy: -19.816 flat angles C4'-P-C4' energy: -21.195 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -32.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -322.125334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.125334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.125334 (E_RNA) where: Base-Base interactions energy: -214.016 where: short stacking energy: -94.691 Base-Backbone interact. energy: -0.162 local terms energy: -107.947394 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -19.387 flat angles P-C4'-P energy: -14.941 tors. eta vs tors. theta energy: -26.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -293.855417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.855417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.855417 (E_RNA) where: Base-Base interactions energy: -204.631 where: short stacking energy: -88.109 Base-Backbone interact. energy: -0.458 local terms energy: -88.766531 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -16.728 flat angles C4'-P-C4' energy: -15.716 flat angles P-C4'-P energy: -15.075 tors. eta vs tors. theta energy: -20.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -252.880336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.880336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.880336 (E_RNA) where: Base-Base interactions energy: -154.115 where: short stacking energy: -69.380 Base-Backbone interact. energy: 0.377 local terms energy: -99.142520 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -18.484 flat angles C4'-P-C4' energy: -22.496 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: -20.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -120.918616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.918616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.918616 (E_RNA) where: Base-Base interactions energy: -51.280 where: short stacking energy: -42.983 Base-Backbone interact. energy: 0.292 local terms energy: -69.930525 where: bonds (distance) C4'-P energy: -14.845 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -16.629 flat angles P-C4'-P energy: -7.662 tors. eta vs tors. theta energy: -7.882 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: 4 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -118.797172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.797172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.797172 (E_RNA) where: Base-Base interactions energy: -40.796 where: short stacking energy: -31.868 Base-Backbone interact. energy: -0.423 local terms energy: -77.578049 where: bonds (distance) C4'-P energy: -17.866 bonds (distance) P-C4' energy: -22.351 flat angles C4'-P-C4' energy: -23.438 flat angles P-C4'-P energy: -16.329 tors. eta vs tors. theta energy: 2.405 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: 10, replica: 2 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -111.448137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.448137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.448137 (E_RNA) where: Base-Base interactions energy: -56.760 where: short stacking energy: -34.474 Base-Backbone interact. energy: -0.939 local terms energy: -53.749639 where: bonds (distance) C4'-P energy: -11.606 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -13.590 flat angles P-C4'-P energy: -12.516 tors. eta vs tors. theta energy: 2.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -391.666749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.666749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.666749 (E_RNA) where: Base-Base interactions energy: -270.379 where: short stacking energy: -119.455 Base-Backbone interact. energy: -0.001 local terms energy: -121.286648 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -21.390 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -34.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -386.412030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.412030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.412030 (E_RNA) where: Base-Base interactions energy: -257.998 where: short stacking energy: -119.475 Base-Backbone interact. energy: -0.030 local terms energy: -128.383867 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -25.936 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -35.780 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: 3, replica: 10 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -378.353914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.353914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.353914 (E_RNA) where: Base-Base interactions energy: -258.645 where: short stacking energy: -111.558 Base-Backbone interact. energy: -0.405 local terms energy: -119.303718 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -26.666 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -34.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -360.288533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.288533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.288533 (E_RNA) where: Base-Base interactions energy: -238.866 where: short stacking energy: -106.437 Base-Backbone interact. energy: -0.178 local terms energy: -121.244560 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -34.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -319.147249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.147249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.147249 (E_RNA) where: Base-Base interactions energy: -214.032 where: short stacking energy: -99.189 Base-Backbone interact. energy: -1.414 local terms energy: -103.701248 where: bonds (distance) C4'-P energy: -19.418 bonds (distance) P-C4' energy: -18.145 flat angles C4'-P-C4' energy: -21.673 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -26.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -279.068543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.068543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.068543 (E_RNA) where: Base-Base interactions energy: -176.247 where: short stacking energy: -90.457 Base-Backbone interact. energy: 0.479 local terms energy: -103.300569 where: bonds (distance) C4'-P energy: -19.489 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -22.778 flat angles P-C4'-P energy: -9.350 tors. eta vs tors. theta energy: -25.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -287.759544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.759544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.759544 (E_RNA) where: Base-Base interactions energy: -176.374 where: short stacking energy: -91.365 Base-Backbone interact. energy: -0.468 local terms energy: -110.917264 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -21.355 flat angles P-C4'-P energy: -13.164 tors. eta vs tors. theta energy: -30.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -141.091451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.091451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.091451 (E_RNA) where: Base-Base interactions energy: -52.956 where: short stacking energy: -42.531 Base-Backbone interact. energy: -0.081 local terms energy: -88.055415 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -21.325 flat angles C4'-P-C4' energy: -20.567 flat angles P-C4'-P energy: -16.246 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: 2 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -112.634313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.634313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.634313 (E_RNA) where: Base-Base interactions energy: -41.215 where: short stacking energy: -27.246 Base-Backbone interact. energy: -0.424 local terms energy: -70.995762 where: bonds (distance) C4'-P energy: -16.326 bonds (distance) P-C4' energy: -20.441 flat angles C4'-P-C4' energy: -17.304 flat angles P-C4'-P energy: -13.544 tors. eta vs tors. theta energy: -3.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -107.254065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.254065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.254065 (E_RNA) where: Base-Base interactions energy: -37.736 where: short stacking energy: -35.551 Base-Backbone interact. energy: -0.562 local terms energy: -68.955650 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -21.226 flat angles C4'-P-C4' energy: -16.219 flat angles P-C4'-P energy: -5.858 tors. eta vs tors. theta energy: -1.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -386.991251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.991251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.991251 (E_RNA) where: Base-Base interactions energy: -266.831 where: short stacking energy: -123.902 Base-Backbone interact. energy: -0.003 local terms energy: -120.157023 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -21.901 flat angles P-C4'-P energy: -15.460 tors. eta vs tors. theta energy: -37.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -386.168618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.168618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.168618 (E_RNA) where: Base-Base interactions energy: -261.322 where: short stacking energy: -117.379 Base-Backbone interact. energy: -0.858 local terms energy: -123.988938 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -34.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -387.115330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.115330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.115330 (E_RNA) where: Base-Base interactions energy: -258.244 where: short stacking energy: -118.713 Base-Backbone interact. energy: 1.221 local terms energy: -130.092011 where: bonds (distance) C4'-P energy: -23.438 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -25.279 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -37.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -372.398802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.398802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.398802 (E_RNA) where: Base-Base interactions energy: -257.163 where: short stacking energy: -116.615 Base-Backbone interact. energy: -0.092 local terms energy: -115.143761 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -17.052 flat angles C4'-P-C4' energy: -23.890 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -34.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -313.420328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.420328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.420328 (E_RNA) where: Base-Base interactions energy: -201.151 where: short stacking energy: -91.637 Base-Backbone interact. energy: -0.046 local terms energy: -112.223509 where: bonds (distance) C4'-P energy: -19.083 bonds (distance) P-C4' energy: -19.181 flat angles C4'-P-C4' energy: -25.383 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -26.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -258.060164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.060164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.060164 (E_RNA) where: Base-Base interactions energy: -164.747 where: short stacking energy: -79.364 Base-Backbone interact. energy: -0.485 local terms energy: -92.828693 where: bonds (distance) C4'-P energy: -16.347 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -23.961 flat angles P-C4'-P energy: -9.393 tors. eta vs tors. theta energy: -20.637 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: 8 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -267.691578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.691578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.691578 (E_RNA) where: Base-Base interactions energy: -161.877 where: short stacking energy: -74.437 Base-Backbone interact. energy: -0.271 local terms energy: -105.543843 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -19.791 flat angles P-C4'-P energy: -15.486 tors. eta vs tors. theta energy: -22.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -130.514910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.514910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.514910 (E_RNA) where: Base-Base interactions energy: -48.674 where: short stacking energy: -41.101 Base-Backbone interact. energy: -0.895 local terms energy: -80.946179 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -16.570 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -3.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -111.255417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.255417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.255417 (E_RNA) where: Base-Base interactions energy: -34.294 where: short stacking energy: -29.318 Base-Backbone interact. energy: -0.365 local terms energy: -76.596992 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -18.584 flat angles P-C4'-P energy: -12.342 tors. eta vs tors. theta energy: -1.152 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: 10, replica: 4 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -100.056910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.056910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.056910 (E_RNA) where: Base-Base interactions energy: -31.203 where: short stacking energy: -30.144 Base-Backbone interact. energy: -0.255 local terms energy: -68.599179 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -18.956 flat angles C4'-P-C4' energy: -20.708 flat angles P-C4'-P energy: -10.281 tors. eta vs tors. theta energy: 2.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -397.834378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.834378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.834378 (E_RNA) where: Base-Base interactions energy: -261.010 where: short stacking energy: -119.622 Base-Backbone interact. energy: -0.766 local terms energy: -136.058388 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -26.666 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -37.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -382.118516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.118516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.118516 (E_RNA) where: Base-Base interactions energy: -258.002 where: short stacking energy: -119.381 Base-Backbone interact. energy: -0.044 local terms energy: -124.071842 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -35.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -368.170361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.170361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.170361 (E_RNA) where: Base-Base interactions energy: -249.843 where: short stacking energy: -112.890 Base-Backbone interact. energy: -1.620 local terms energy: -116.708237 where: bonds (distance) C4'-P energy: -17.775 bonds (distance) P-C4' energy: -20.956 flat angles C4'-P-C4' energy: -25.112 flat angles P-C4'-P energy: -15.344 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: 4, replica: 7 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -360.104143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.104143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.104143 (E_RNA) where: Base-Base interactions energy: -238.547 where: short stacking energy: -104.581 Base-Backbone interact. energy: -0.001 local terms energy: -121.556779 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -21.755 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -30.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -302.651676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.651676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.651676 (E_RNA) where: Base-Base interactions energy: -213.589 where: short stacking energy: -89.227 Base-Backbone interact. energy: -0.413 local terms energy: -88.649500 where: bonds (distance) C4'-P energy: -21.211 bonds (distance) P-C4' energy: -11.355 flat angles C4'-P-C4' energy: -16.219 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -21.502 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: 6, replica: 5 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -266.094454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.094454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.094454 (E_RNA) where: Base-Base interactions energy: -172.945 where: short stacking energy: -63.117 Base-Backbone interact. energy: -1.205 local terms energy: -91.943889 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -19.085 flat angles C4'-P-C4' energy: -21.661 flat angles P-C4'-P energy: -15.798 tors. eta vs tors. theta energy: -14.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -265.015030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.015030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.015030 (E_RNA) where: Base-Base interactions energy: -173.053 where: short stacking energy: -74.338 Base-Backbone interact. energy: -1.079 local terms energy: -90.883607 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -16.395 flat angles C4'-P-C4' energy: -17.607 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -19.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -119.184087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.184087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.184087 (E_RNA) where: Base-Base interactions energy: -45.637 where: short stacking energy: -34.328 Base-Backbone interact. energy: 0.551 local terms energy: -74.097456 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -18.216 flat angles C4'-P-C4' energy: -18.775 flat angles P-C4'-P energy: -13.624 tors. eta vs tors. theta energy: -2.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -124.417728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.417728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.417728 (E_RNA) where: Base-Base interactions energy: -61.053 where: short stacking energy: -33.277 Base-Backbone interact. energy: -0.147 local terms energy: -63.218282 where: bonds (distance) C4'-P energy: -16.614 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -12.177 flat angles P-C4'-P energy: -10.525 tors. eta vs tors. theta energy: -0.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -123.225693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.225693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.225693 (E_RNA) where: Base-Base interactions energy: -60.004 where: short stacking energy: -33.770 Base-Backbone interact. energy: -0.916 local terms energy: -62.304785 where: bonds (distance) C4'-P energy: -15.776 bonds (distance) P-C4' energy: -17.970 flat angles C4'-P-C4' energy: -10.558 flat angles P-C4'-P energy: -11.966 tors. eta vs tors. theta energy: -6.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -393.004366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.004366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.004366 (E_RNA) where: Base-Base interactions energy: -262.753 where: short stacking energy: -116.320 Base-Backbone interact. energy: -0.004 local terms energy: -130.247943 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -24.079 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -38.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -386.702690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.702690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.702690 (E_RNA) where: Base-Base interactions energy: -268.305 where: short stacking energy: -125.102 Base-Backbone interact. energy: -0.044 local terms energy: -118.353404 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -17.580 flat angles C4'-P-C4' energy: -25.383 flat angles P-C4'-P energy: -16.059 tors. eta vs tors. theta energy: -36.679 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: 3, replica: 10 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -371.136448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.136448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.136448 (E_RNA) where: Base-Base interactions energy: -254.062 where: short stacking energy: -112.502 Base-Backbone interact. energy: -0.049 local terms energy: -117.026133 where: bonds (distance) C4'-P energy: -16.274 bonds (distance) P-C4' energy: -22.206 flat angles C4'-P-C4' energy: -24.743 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -34.854 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: 4, replica: 7 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -364.537577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.537577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.537577 (E_RNA) where: Base-Base interactions energy: -250.049 where: short stacking energy: -108.060 Base-Backbone interact. energy: -1.286 local terms energy: -113.201693 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -23.889 flat angles P-C4'-P energy: -14.509 tors. eta vs tors. theta energy: -34.095 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: 6 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -323.679979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.679979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.679979 (E_RNA) where: Base-Base interactions energy: -217.959 where: short stacking energy: -109.266 Base-Backbone interact. energy: -0.014 local terms energy: -105.707243 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -11.441 flat angles C4'-P-C4' energy: -22.988 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -32.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -265.522067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.522067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.522067 (E_RNA) where: Base-Base interactions energy: -172.748 where: short stacking energy: -72.742 Base-Backbone interact. energy: -0.361 local terms energy: -92.413357 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -19.585 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -16.430 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: 7, replica: 8 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -278.239390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.239390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.239390 (E_RNA) where: Base-Base interactions energy: -178.800 where: short stacking energy: -74.516 Base-Backbone interact. energy: -1.938 local terms energy: -97.500755 where: bonds (distance) C4'-P energy: -16.099 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -21.287 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -17.605 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: 4 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -136.769912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.769912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.769912 (E_RNA) where: Base-Base interactions energy: -68.359 where: short stacking energy: -48.506 Base-Backbone interact. energy: 4.069 local terms energy: -72.479413 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -17.660 flat angles C4'-P-C4' energy: -19.867 flat angles P-C4'-P energy: -8.965 tors. eta vs tors. theta energy: -6.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -116.671511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.671511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.671511 (E_RNA) where: Base-Base interactions energy: -33.991 where: short stacking energy: -33.991 Base-Backbone interact. energy: -0.137 local terms energy: -82.543499 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -19.713 flat angles P-C4'-P energy: -11.802 tors. eta vs tors. theta energy: -5.315 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: 1 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -107.851156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.851156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.851156 (E_RNA) where: Base-Base interactions energy: -45.792 where: short stacking energy: -31.167 Base-Backbone interact. energy: -0.206 local terms energy: -61.853268 where: bonds (distance) C4'-P energy: -14.434 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -14.668 flat angles P-C4'-P energy: -11.041 tors. eta vs tors. theta energy: 2.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -393.376783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.376783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.376783 (E_RNA) where: Base-Base interactions energy: -263.516 where: short stacking energy: -123.662 Base-Backbone interact. energy: -0.430 local terms energy: -129.430166 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -37.710 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: 9 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -392.273962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.273962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.273962 (E_RNA) where: Base-Base interactions energy: -261.192 where: short stacking energy: -120.236 Base-Backbone interact. energy: -0.537 local terms energy: -130.544604 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -23.160 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -36.650 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: 7 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -384.154598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.154598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.154598 (E_RNA) where: Base-Base interactions energy: -258.729 where: short stacking energy: -118.886 Base-Backbone interact. energy: -0.287 local terms energy: -125.138042 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -27.016 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -34.780 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: 10 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -361.746576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.746576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.746576 (E_RNA) where: Base-Base interactions energy: -246.562 where: short stacking energy: -107.882 Base-Backbone interact. energy: -0.504 local terms energy: -114.680012 where: bonds (distance) C4'-P energy: -19.777 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -13.928 tors. eta vs tors. theta energy: -32.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -313.870734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.870734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.870734 (E_RNA) where: Base-Base interactions energy: -204.542 where: short stacking energy: -93.582 Base-Backbone interact. energy: 0.450 local terms energy: -109.778362 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -22.840 flat angles P-C4'-P energy: -14.468 tors. eta vs tors. theta energy: -27.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -241.783345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.783345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.783345 (E_RNA) where: Base-Base interactions energy: -152.924 where: short stacking energy: -63.545 Base-Backbone interact. energy: 0.506 local terms energy: -89.365369 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -20.318 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: -13.632 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: 7, replica: 8 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -257.140105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.140105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.140105 (E_RNA) where: Base-Base interactions energy: -164.756 where: short stacking energy: -84.122 Base-Backbone interact. energy: -0.178 local terms energy: -92.206144 where: bonds (distance) C4'-P energy: -10.728 bonds (distance) P-C4' energy: -18.515 flat angles C4'-P-C4' energy: -23.041 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -20.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -138.139371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.139371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.139371 (E_RNA) where: Base-Base interactions energy: -60.146 where: short stacking energy: -30.184 Base-Backbone interact. energy: -1.418 local terms energy: -76.575400 where: bonds (distance) C4'-P energy: -19.501 bonds (distance) P-C4' energy: -21.373 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -6.874 tors. eta vs tors. theta energy: -2.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -125.547933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.547933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.547933 (E_RNA) where: Base-Base interactions energy: -57.550 where: short stacking energy: -47.789 Base-Backbone interact. energy: -1.492 local terms energy: -66.505889 where: bonds (distance) C4'-P energy: -18.922 bonds (distance) P-C4' energy: -19.515 flat angles C4'-P-C4' energy: -18.776 flat angles P-C4'-P energy: -5.146 tors. eta vs tors. theta energy: -4.147 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: 2 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -120.984598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.984598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.984598 (E_RNA) where: Base-Base interactions energy: -48.522 where: short stacking energy: -45.691 Base-Backbone interact. energy: -0.199 local terms energy: -72.263750 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -22.810 flat angles C4'-P-C4' energy: -14.868 flat angles P-C4'-P energy: -11.828 tors. eta vs tors. theta energy: -1.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -399.433505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.433505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.433505 (E_RNA) where: Base-Base interactions energy: -262.141 where: short stacking energy: -119.764 Base-Backbone interact. energy: 0.414 local terms energy: -137.707147 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -37.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -376.446396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.446396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.446396 (E_RNA) where: Base-Base interactions energy: -252.742 where: short stacking energy: -116.844 Base-Backbone interact. energy: -0.588 local terms energy: -123.116909 where: bonds (distance) C4'-P energy: -18.214 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -33.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -381.092050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.092050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.092050 (E_RNA) where: Base-Base interactions energy: -249.756 where: short stacking energy: -115.005 Base-Backbone interact. energy: -0.306 local terms energy: -131.029593 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -25.133 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -35.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -346.308657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.308657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.308657 (E_RNA) where: Base-Base interactions energy: -230.662 where: short stacking energy: -100.755 Base-Backbone interact. energy: -0.055 local terms energy: -115.591345 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -22.474 flat angles P-C4'-P energy: -15.713 tors. eta vs tors. theta energy: -30.008 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: 5, replica: 10 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -365.783577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.783577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.783577 (E_RNA) where: Base-Base interactions energy: -246.676 where: short stacking energy: -109.225 Base-Backbone interact. energy: -0.203 local terms energy: -118.904920 where: bonds (distance) C4'-P energy: -20.433 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -25.591 flat angles P-C4'-P energy: -16.635 tors. eta vs tors. theta energy: -32.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -269.353125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.353125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.353125 (E_RNA) where: Base-Base interactions energy: -180.295 where: short stacking energy: -84.457 Base-Backbone interact. energy: -0.971 local terms energy: -88.086818 where: bonds (distance) C4'-P energy: -14.186 bonds (distance) P-C4' energy: -21.386 flat angles C4'-P-C4' energy: -19.067 flat angles P-C4'-P energy: -11.434 tors. eta vs tors. theta energy: -22.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -225.584547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.584547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.584547 (E_RNA) where: Base-Base interactions energy: -137.353 where: short stacking energy: -58.491 Base-Backbone interact. energy: -0.086 local terms energy: -88.145566 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -18.701 flat angles C4'-P-C4' energy: -17.416 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -12.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -133.854714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.854714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.854714 (E_RNA) where: Base-Base interactions energy: -64.942 where: short stacking energy: -32.900 Base-Backbone interact. energy: -1.696 local terms energy: -67.217314 where: bonds (distance) C4'-P energy: -12.883 bonds (distance) P-C4' energy: -20.452 flat angles C4'-P-C4' energy: -17.348 flat angles P-C4'-P energy: -14.615 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: 9, replica: 4 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -128.910327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.910327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.910327 (E_RNA) where: Base-Base interactions energy: -55.099 where: short stacking energy: -35.473 Base-Backbone interact. energy: -0.214 local terms energy: -73.597411 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -15.098 flat angles P-C4'-P energy: -11.132 tors. eta vs tors. theta energy: -1.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -128.949047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.949047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.949047 (E_RNA) where: Base-Base interactions energy: -55.695 where: short stacking energy: -53.453 Base-Backbone interact. energy: 0.306 local terms energy: -73.560515 where: bonds (distance) C4'-P energy: -19.066 bonds (distance) P-C4' energy: -18.369 flat angles C4'-P-C4' energy: -18.815 flat angles P-C4'-P energy: -10.629 tors. eta vs tors. theta energy: -6.681 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: 1, replica: 3 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -390.601923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.601923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.601923 (E_RNA) where: Base-Base interactions energy: -264.494 where: short stacking energy: -118.765 Base-Backbone interact. energy: -0.409 local terms energy: -125.698677 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -19.173 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -37.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -394.968167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.968167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.968167 (E_RNA) where: Base-Base interactions energy: -267.122 where: short stacking energy: -122.750 Base-Backbone interact. energy: -0.046 local terms energy: -127.800709 where: bonds (distance) C4'-P energy: -19.568 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -24.316 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -37.975 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: 6 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -368.185976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.185976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.185976 (E_RNA) where: Base-Base interactions energy: -253.363 where: short stacking energy: -109.855 Base-Backbone interact. energy: -0.302 local terms energy: -114.520840 where: bonds (distance) C4'-P energy: -12.957 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -25.007 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -31.846 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: 9 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -363.392852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.392852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.392852 (E_RNA) where: Base-Base interactions energy: -245.544 where: short stacking energy: -105.050 Base-Backbone interact. energy: -0.700 local terms energy: -117.148958 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -24.736 flat angles P-C4'-P energy: -14.352 tors. eta vs tors. theta energy: -33.203 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: 5, replica: 10 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -363.175398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.175398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.175398 (E_RNA) where: Base-Base interactions energy: -249.454 where: short stacking energy: -112.286 Base-Backbone interact. energy: 0.777 local terms energy: -114.498453 where: bonds (distance) C4'-P energy: -19.583 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -22.653 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -31.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -252.602069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.602069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.602069 (E_RNA) where: Base-Base interactions energy: -151.356 where: short stacking energy: -75.122 Base-Backbone interact. energy: -0.466 local terms energy: -100.779876 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -21.699 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: -20.763 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: 7, replica: 5 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -289.311759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.311759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.311759 (E_RNA) where: Base-Base interactions energy: -208.136 where: short stacking energy: -84.818 Base-Backbone interact. energy: 0.306 local terms energy: -81.482222 where: bonds (distance) C4'-P energy: -13.662 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -17.413 flat angles P-C4'-P energy: -11.376 tors. eta vs tors. theta energy: -18.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -126.657079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.657079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.657079 (E_RNA) where: Base-Base interactions energy: -43.839 where: short stacking energy: -41.384 Base-Backbone interact. energy: 1.602 local terms energy: -84.420717 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -21.127 flat angles C4'-P-C4' energy: -20.881 flat angles P-C4'-P energy: -13.420 tors. eta vs tors. theta energy: -6.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -153.955075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.955075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.955075 (E_RNA) where: Base-Base interactions energy: -88.293 where: short stacking energy: -47.973 Base-Backbone interact. energy: -0.345 local terms energy: -65.316870 where: bonds (distance) C4'-P energy: -13.535 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -21.103 flat angles P-C4'-P energy: -6.836 tors. eta vs tors. theta energy: -4.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -110.771233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.771233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.771233 (E_RNA) where: Base-Base interactions energy: -40.708 where: short stacking energy: -32.684 Base-Backbone interact. energy: 2.164 local terms energy: -72.226711 where: bonds (distance) C4'-P energy: -13.702 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -23.103 flat angles P-C4'-P energy: -8.124 tors. eta vs tors. theta energy: -2.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -389.944341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.944341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.944341 (E_RNA) where: Base-Base interactions energy: -268.820 where: short stacking energy: -115.609 Base-Backbone interact. energy: -0.011 local terms energy: -121.113500 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -21.406 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -34.026 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: 247 Temperature: 0.950000 Total energy: -391.945842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.945842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.945842 (E_RNA) where: Base-Base interactions energy: -262.191 where: short stacking energy: -113.983 Base-Backbone interact. energy: -0.329 local terms energy: -129.425681 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -24.899 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -37.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -378.463377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.463377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.463377 (E_RNA) where: Base-Base interactions energy: -259.430 where: short stacking energy: -118.118 Base-Backbone interact. energy: -0.150 local terms energy: -118.883270 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -18.521 flat angles C4'-P-C4' energy: -25.276 flat angles P-C4'-P energy: -15.482 tors. eta vs tors. theta energy: -35.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -369.439439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.439439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.439439 (E_RNA) where: Base-Base interactions energy: -248.606 where: short stacking energy: -108.564 Base-Backbone interact. energy: -0.687 local terms energy: -120.146595 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -19.064 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -35.096 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: 5, replica: 10 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -356.487642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.487642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.487642 (E_RNA) where: Base-Base interactions energy: -242.105 where: short stacking energy: -104.883 Base-Backbone interact. energy: -0.213 local terms energy: -114.169010 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -23.075 flat angles P-C4'-P energy: -15.529 tors. eta vs tors. theta energy: -28.397 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: 6, replica: 5 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -312.331363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.331363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.331363 (E_RNA) where: Base-Base interactions energy: -221.121 where: short stacking energy: -78.157 Base-Backbone interact. energy: -0.874 local terms energy: -90.336423 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -14.708 flat angles C4'-P-C4' energy: -22.037 flat angles P-C4'-P energy: -7.831 tors. eta vs tors. theta energy: -23.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -237.690525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.690525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.690525 (E_RNA) where: Base-Base interactions energy: -148.035 where: short stacking energy: -66.267 Base-Backbone interact. energy: -0.477 local terms energy: -89.178279 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -21.528 flat angles C4'-P-C4' energy: -20.261 flat angles P-C4'-P energy: -10.981 tors. eta vs tors. theta energy: -14.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -151.775437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.775437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.775437 (E_RNA) where: Base-Base interactions energy: -70.385 where: short stacking energy: -36.207 Base-Backbone interact. energy: 0.214 local terms energy: -81.604888 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -22.074 flat angles P-C4'-P energy: -12.444 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: 1 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -123.983134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.983134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.983134 (E_RNA) where: Base-Base interactions energy: -50.874 where: short stacking energy: -37.811 Base-Backbone interact. energy: -0.317 local terms energy: -72.792229 where: bonds (distance) C4'-P energy: -18.891 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -16.366 flat angles P-C4'-P energy: -11.609 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: 4 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -111.489870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.489870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.489870 (E_RNA) where: Base-Base interactions energy: -37.444 where: short stacking energy: -37.309 Base-Backbone interact. energy: 0.518 local terms energy: -74.563733 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -15.692 flat angles C4'-P-C4' energy: -20.282 flat angles P-C4'-P energy: -13.204 tors. eta vs tors. theta energy: -4.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -395.841786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.841786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.841786 (E_RNA) where: Base-Base interactions energy: -267.851 where: short stacking energy: -121.740 Base-Backbone interact. energy: -1.741 local terms energy: -126.250595 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -23.292 flat angles C4'-P-C4' energy: -26.028 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -37.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -380.202177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.202177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.202177 (E_RNA) where: Base-Base interactions energy: -257.217 where: short stacking energy: -116.420 Base-Backbone interact. energy: -0.023 local terms energy: -122.962875 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -21.016 flat angles P-C4'-P energy: -16.654 tors. eta vs tors. theta energy: -37.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -384.207125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.207125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.207125 (E_RNA) where: Base-Base interactions energy: -267.095 where: short stacking energy: -112.515 Base-Backbone interact. energy: -0.953 local terms energy: -116.158879 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -21.894 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -36.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -362.958411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.958411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.958411 (E_RNA) where: Base-Base interactions energy: -247.943 where: short stacking energy: -107.518 Base-Backbone interact. energy: -0.136 local terms energy: -114.879389 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -21.867 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -28.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -341.497818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.497818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.497818 (E_RNA) where: Base-Base interactions energy: -228.216 where: short stacking energy: -98.011 Base-Backbone interact. energy: -0.047 local terms energy: -113.234999 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -17.217 flat angles C4'-P-C4' energy: -25.260 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: -33.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -352.792485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.792485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.792485 (E_RNA) where: Base-Base interactions energy: -240.559 where: short stacking energy: -106.794 Base-Backbone interact. energy: -0.339 local terms energy: -111.894857 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -20.715 flat angles C4'-P-C4' energy: -21.395 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -29.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -255.356456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.356456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.356456 (E_RNA) where: Base-Base interactions energy: -155.794 where: short stacking energy: -72.225 Base-Backbone interact. energy: -0.467 local terms energy: -99.094740 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -24.164 flat angles P-C4'-P energy: -14.778 tors. eta vs tors. theta energy: -16.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -115.826242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.826242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.826242 (E_RNA) where: Base-Base interactions energy: -40.046 where: short stacking energy: -35.609 Base-Backbone interact. energy: -0.100 local terms energy: -75.680323 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -20.782 flat angles C4'-P-C4' energy: -17.397 flat angles P-C4'-P energy: -11.952 tors. eta vs tors. theta energy: -4.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -116.383922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.383922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.383922 (E_RNA) where: Base-Base interactions energy: -41.600 where: short stacking energy: -32.167 Base-Backbone interact. energy: 0.222 local terms energy: -75.005705 where: bonds (distance) C4'-P energy: -18.934 bonds (distance) P-C4' energy: -17.745 flat angles C4'-P-C4' energy: -17.975 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -2.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -109.197893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.197893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.197893 (E_RNA) where: Base-Base interactions energy: -43.376 where: short stacking energy: -34.179 Base-Backbone interact. energy: -1.154 local terms energy: -64.667483 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -19.985 flat angles C4'-P-C4' energy: -18.204 flat angles P-C4'-P energy: -9.065 tors. eta vs tors. theta energy: 2.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -398.623206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.623206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.623206 (E_RNA) where: Base-Base interactions energy: -273.096 where: short stacking energy: -127.785 Base-Backbone interact. energy: -0.003 local terms energy: -125.523497 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -23.375 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -36.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -383.785611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.785611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.785611 (E_RNA) where: Base-Base interactions energy: -261.445 where: short stacking energy: -115.029 Base-Backbone interact. energy: -0.007 local terms energy: -122.334183 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -21.652 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -33.447 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: 9 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -373.286300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.286300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.286300 (E_RNA) where: Base-Base interactions energy: -250.153 where: short stacking energy: -109.902 Base-Backbone interact. energy: -0.044 local terms energy: -123.089115 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -21.973 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -34.492 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: 249 Temperature: 1.050000 Total energy: -367.669879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.669879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.669879 (E_RNA) where: Base-Base interactions energy: -247.250 where: short stacking energy: -115.610 Base-Backbone interact. energy: -0.165 local terms energy: -120.255024 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -18.373 flat angles C4'-P-C4' energy: -23.332 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -36.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -336.453876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.453876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.453876 (E_RNA) where: Base-Base interactions energy: -234.763 where: short stacking energy: -87.510 Base-Backbone interact. energy: -0.753 local terms energy: -100.937473 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -23.048 flat angles P-C4'-P energy: -9.205 tors. eta vs tors. theta energy: -29.683 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: 6, replica: 10 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -355.348769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.348769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.348769 (E_RNA) where: Base-Base interactions energy: -245.828 where: short stacking energy: -105.638 Base-Backbone interact. energy: 0.568 local terms energy: -110.088880 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -19.593 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -33.132 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: 8 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -246.520955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.520955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.520955 (E_RNA) where: Base-Base interactions energy: -148.644 where: short stacking energy: -72.114 Base-Backbone interact. energy: -1.065 local terms energy: -96.812082 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -18.044 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -13.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -124.089304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.089304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.089304 (E_RNA) where: Base-Base interactions energy: -50.955 where: short stacking energy: -36.191 Base-Backbone interact. energy: -0.695 local terms energy: -72.439950 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -17.524 flat angles C4'-P-C4' energy: -13.861 flat angles P-C4'-P energy: -13.330 tors. eta vs tors. theta energy: -7.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -105.662887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.662887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.662887 (E_RNA) where: Base-Base interactions energy: -34.904 where: short stacking energy: -33.144 Base-Backbone interact. energy: -0.757 local terms energy: -70.001610 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -18.264 flat angles P-C4'-P energy: -15.159 tors. eta vs tors. theta energy: 3.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -113.604612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.604612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.604612 (E_RNA) where: Base-Base interactions energy: -51.811 where: short stacking energy: -41.697 Base-Backbone interact. energy: -0.128 local terms energy: -61.665800 where: bonds (distance) C4'-P energy: -14.676 bonds (distance) P-C4' energy: -14.379 flat angles C4'-P-C4' energy: -15.467 flat angles P-C4'-P energy: -12.519 tors. eta vs tors. theta energy: -4.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -395.830459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.830459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.830459 (E_RNA) where: Base-Base interactions energy: -268.737 where: short stacking energy: -123.584 Base-Backbone interact. energy: -0.150 local terms energy: -126.943708 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -34.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -383.270389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.270389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.270389 (E_RNA) where: Base-Base interactions energy: -263.634 where: short stacking energy: -111.863 Base-Backbone interact. energy: -0.025 local terms energy: -119.610850 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -22.252 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -32.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -374.549680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.549680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.549680 (E_RNA) where: Base-Base interactions energy: -258.921 where: short stacking energy: -111.049 Base-Backbone interact. energy: -0.090 local terms energy: -115.538067 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -19.933 flat angles C4'-P-C4' energy: -21.837 flat angles P-C4'-P energy: -14.638 tors. eta vs tors. theta energy: -38.721 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: 4, replica: 9 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -368.524985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.524985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.524985 (E_RNA) where: Base-Base interactions energy: -246.597 where: short stacking energy: -115.031 Base-Backbone interact. energy: -0.786 local terms energy: -121.141354 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -23.900 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -34.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -365.923207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.923207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.923207 (E_RNA) where: Base-Base interactions energy: -249.329 where: short stacking energy: -106.987 Base-Backbone interact. energy: -0.733 local terms energy: -115.861738 where: bonds (distance) C4'-P energy: -18.853 bonds (distance) P-C4' energy: -19.959 flat angles C4'-P-C4' energy: -23.546 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -34.021 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: 5 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -341.548527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.548527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.548527 (E_RNA) where: Base-Base interactions energy: -230.233 where: short stacking energy: -96.928 Base-Backbone interact. energy: -0.306 local terms energy: -111.009810 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -19.461 flat angles C4'-P-C4' energy: -25.254 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -27.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -223.141511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.141511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.141511 (E_RNA) where: Base-Base interactions energy: -131.893 where: short stacking energy: -65.588 Base-Backbone interact. energy: 0.383 local terms energy: -91.630828 where: bonds (distance) C4'-P energy: -20.213 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -18.259 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -16.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -125.238907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.238907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.238907 (E_RNA) where: Base-Base interactions energy: -41.589 where: short stacking energy: -37.321 Base-Backbone interact. energy: -0.483 local terms energy: -83.166345 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -18.985 flat angles C4'-P-C4' energy: -22.440 flat angles P-C4'-P energy: -15.456 tors. eta vs tors. theta energy: -1.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -130.653519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.653519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.653519 (E_RNA) where: Base-Base interactions energy: -51.820 where: short stacking energy: -49.947 Base-Backbone interact. energy: -0.308 local terms energy: -78.524984 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -15.248 flat angles C4'-P-C4' energy: -21.727 flat angles P-C4'-P energy: -10.178 tors. eta vs tors. theta energy: -9.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -111.062184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.062184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.062184 (E_RNA) where: Base-Base interactions energy: -38.166 where: short stacking energy: -25.461 Base-Backbone interact. energy: -0.602 local terms energy: -72.294366 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -16.405 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: 6.094 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: 3 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -392.654951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.654951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.654951 (E_RNA) where: Base-Base interactions energy: -266.432 where: short stacking energy: -119.032 Base-Backbone interact. energy: -0.667 local terms energy: -125.555826 where: bonds (distance) C4'-P energy: -20.312 bonds (distance) P-C4' energy: -20.839 flat angles C4'-P-C4' energy: -23.914 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -38.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -388.055772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.055772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.055772 (E_RNA) where: Base-Base interactions energy: -259.863 where: short stacking energy: -116.928 Base-Backbone interact. energy: -0.037 local terms energy: -128.155198 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -36.418 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: 6 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -374.903195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.903195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.903195 (E_RNA) where: Base-Base interactions energy: -254.462 where: short stacking energy: -111.404 Base-Backbone interact. energy: -0.007 local terms energy: -120.434178 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -34.114 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: 4, replica: 10 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -359.982271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.982271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.982271 (E_RNA) where: Base-Base interactions energy: -247.009 where: short stacking energy: -105.729 Base-Backbone interact. energy: -0.123 local terms energy: -112.850119 where: bonds (distance) C4'-P energy: -17.611 bonds (distance) P-C4' energy: -18.919 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -30.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -362.710833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.710833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.710833 (E_RNA) where: Base-Base interactions energy: -239.415 where: short stacking energy: -105.172 Base-Backbone interact. energy: -0.575 local terms energy: -122.720811 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -24.636 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -32.242 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: 5 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -338.333524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.333524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.333524 (E_RNA) where: Base-Base interactions energy: -236.019 where: short stacking energy: -99.130 Base-Backbone interact. energy: -0.946 local terms energy: -101.367946 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -22.096 flat angles P-C4'-P energy: -11.112 tors. eta vs tors. theta energy: -25.029 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: 8 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -208.879516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.879516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.879516 (E_RNA) where: Base-Base interactions energy: -132.874 where: short stacking energy: -71.268 Base-Backbone interact. energy: -2.061 local terms energy: -73.944766 where: bonds (distance) C4'-P energy: -10.228 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -21.147 flat angles P-C4'-P energy: -9.443 tors. eta vs tors. theta energy: -14.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -116.378513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.378513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.378513 (E_RNA) where: Base-Base interactions energy: -39.920 where: short stacking energy: -30.785 Base-Backbone interact. energy: -0.043 local terms energy: -76.415636 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -21.339 flat angles C4'-P-C4' energy: -14.680 flat angles P-C4'-P energy: -6.623 tors. eta vs tors. theta energy: -11.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -117.042331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.042331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.042331 (E_RNA) where: Base-Base interactions energy: -47.818 where: short stacking energy: -36.550 Base-Backbone interact. energy: -0.020 local terms energy: -69.204555 where: bonds (distance) C4'-P energy: -13.813 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -16.646 flat angles P-C4'-P energy: -7.559 tors. eta vs tors. theta energy: -8.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -131.869632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.869632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.869632 (E_RNA) where: Base-Base interactions energy: -64.637 where: short stacking energy: -37.511 Base-Backbone interact. energy: 0.475 local terms energy: -67.708043 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -18.630 flat angles P-C4'-P energy: -3.249 tors. eta vs tors. theta energy: -5.394 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: 252 Temperature: 0.900000 Total energy: -387.450468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.450468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.450468 (E_RNA) where: Base-Base interactions energy: -266.100 where: short stacking energy: -118.475 Base-Backbone interact. energy: -1.832 local terms energy: -119.518026 where: bonds (distance) C4'-P energy: -18.853 bonds (distance) P-C4' energy: -19.772 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -34.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -387.945465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.945465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.945465 (E_RNA) where: Base-Base interactions energy: -269.189 where: short stacking energy: -123.812 Base-Backbone interact. energy: -0.003 local terms energy: -118.753730 where: bonds (distance) C4'-P energy: -16.509 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -15.037 tors. eta vs tors. theta energy: -35.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -376.660220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.660220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.660220 (E_RNA) where: Base-Base interactions energy: -258.646 where: short stacking energy: -111.661 Base-Backbone interact. energy: -0.836 local terms energy: -117.177885 where: bonds (distance) C4'-P energy: -17.618 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -23.928 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -34.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -371.112193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.112193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.112193 (E_RNA) where: Base-Base interactions energy: -243.917 where: short stacking energy: -115.008 Base-Backbone interact. energy: -0.002 local terms energy: -127.192887 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -19.852 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -37.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -354.157800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.157800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.157800 (E_RNA) where: Base-Base interactions energy: -240.348 where: short stacking energy: -107.283 Base-Backbone interact. energy: -0.000 local terms energy: -113.809479 where: bonds (distance) C4'-P energy: -17.300 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -34.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -330.290341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.290341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.290341 (E_RNA) where: Base-Base interactions energy: -216.772 where: short stacking energy: -92.309 Base-Backbone interact. energy: -0.297 local terms energy: -113.220916 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -21.196 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -29.485 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: 8 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -224.205552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.205552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.205552 (E_RNA) where: Base-Base interactions energy: -140.002 where: short stacking energy: -66.151 Base-Backbone interact. energy: -0.228 local terms energy: -83.975180 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -13.009 flat angles C4'-P-C4' energy: -19.989 flat angles P-C4'-P energy: -8.250 tors. eta vs tors. theta energy: -19.827 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: 8, replica: 1 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -120.674726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.674726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.674726 (E_RNA) where: Base-Base interactions energy: -48.129 where: short stacking energy: -44.994 Base-Backbone interact. energy: 1.450 local terms energy: -73.995630 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -17.506 flat angles P-C4'-P energy: -11.039 tors. eta vs tors. theta energy: -5.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -146.132894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.132894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.132894 (E_RNA) where: Base-Base interactions energy: -70.191 where: short stacking energy: -49.722 Base-Backbone interact. energy: -0.051 local terms energy: -75.890403 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -17.593 flat angles P-C4'-P energy: -7.758 tors. eta vs tors. theta energy: -7.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -113.771518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.771518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.771518 (E_RNA) where: Base-Base interactions energy: -35.652 where: short stacking energy: -33.498 Base-Backbone interact. energy: -0.022 local terms energy: -78.097676 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -11.034 flat angles P-C4'-P energy: -12.751 tors. eta vs tors. theta energy: -4.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -383.821919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.821919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.821919 (E_RNA) where: Base-Base interactions energy: -262.188 where: short stacking energy: -115.638 Base-Backbone interact. energy: 0.538 local terms energy: -122.171648 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -19.768 flat angles C4'-P-C4' energy: -27.213 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -36.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -384.192630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.192630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.192630 (E_RNA) where: Base-Base interactions energy: -263.086 where: short stacking energy: -122.908 Base-Backbone interact. energy: -0.007 local terms energy: -121.100400 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -18.626 flat angles C4'-P-C4' energy: -23.152 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -34.998 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: 3, replica: 10 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -381.893828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.893828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.893828 (E_RNA) where: Base-Base interactions energy: -256.598 where: short stacking energy: -118.624 Base-Backbone interact. energy: -0.580 local terms energy: -124.716270 where: bonds (distance) C4'-P energy: -21.563 bonds (distance) P-C4' energy: -19.522 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -36.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -371.668101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.668101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.668101 (E_RNA) where: Base-Base interactions energy: -251.786 where: short stacking energy: -109.291 Base-Backbone interact. energy: -0.051 local terms energy: -119.831290 where: bonds (distance) C4'-P energy: -25.674 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -22.360 flat angles P-C4'-P energy: -14.712 tors. eta vs tors. theta energy: -31.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -362.348236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.348236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.348236 (E_RNA) where: Base-Base interactions energy: -244.336 where: short stacking energy: -108.827 Base-Backbone interact. energy: -0.440 local terms energy: -117.571832 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -20.511 flat angles C4'-P-C4' energy: -25.143 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -31.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -304.380722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.380722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.380722 (E_RNA) where: Base-Base interactions energy: -210.874 where: short stacking energy: -85.052 Base-Backbone interact. energy: -0.012 local terms energy: -93.494606 where: bonds (distance) C4'-P energy: -16.626 bonds (distance) P-C4' energy: -16.869 flat angles C4'-P-C4' energy: -18.786 flat angles P-C4'-P energy: -13.817 tors. eta vs tors. theta energy: -27.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -235.969024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.969024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.969024 (E_RNA) where: Base-Base interactions energy: -133.687 where: short stacking energy: -61.389 Base-Backbone interact. energy: -0.139 local terms energy: -102.142879 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -22.206 flat angles P-C4'-P energy: -14.574 tors. eta vs tors. theta energy: -20.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -136.536378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.536378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.536378 (E_RNA) where: Base-Base interactions energy: -49.314 where: short stacking energy: -45.911 Base-Backbone interact. energy: 0.185 local terms energy: -87.407342 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -22.170 flat angles P-C4'-P energy: -16.288 tors. eta vs tors. theta energy: -0.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -127.340035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.340035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.340035 (E_RNA) where: Base-Base interactions energy: -42.799 where: short stacking energy: -33.913 Base-Backbone interact. energy: -0.335 local terms energy: -84.205887 where: bonds (distance) C4'-P energy: -17.532 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -21.647 flat angles P-C4'-P energy: -15.665 tors. eta vs tors. theta energy: -6.540 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: 4 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -112.831259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.831259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.831259 (E_RNA) where: Base-Base interactions energy: -43.868 where: short stacking energy: -24.692 Base-Backbone interact. energy: -0.257 local terms energy: -68.706314 where: bonds (distance) C4'-P energy: -11.417 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -19.322 flat angles P-C4'-P energy: -9.993 tors. eta vs tors. theta energy: -1.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -390.057871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.057871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.057871 (E_RNA) where: Base-Base interactions energy: -269.003 where: short stacking energy: -119.183 Base-Backbone interact. energy: -0.006 local terms energy: -121.048445 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -18.491 flat angles C4'-P-C4' energy: -26.500 flat angles P-C4'-P energy: -15.652 tors. eta vs tors. theta energy: -37.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -384.933326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.933326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.933326 (E_RNA) where: Base-Base interactions energy: -258.144 where: short stacking energy: -113.641 Base-Backbone interact. energy: -0.049 local terms energy: -126.740134 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -26.053 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -34.556 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: 10 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -379.470831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.470831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.470831 (E_RNA) where: Base-Base interactions energy: -256.670 where: short stacking energy: -119.414 Base-Backbone interact. energy: -0.537 local terms energy: -122.263851 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -19.255 flat angles C4'-P-C4' energy: -26.140 flat angles P-C4'-P energy: -17.573 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: 4, replica: 6 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -379.429895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.429895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.429895 (E_RNA) where: Base-Base interactions energy: -262.638 where: short stacking energy: -120.426 Base-Backbone interact. energy: -0.013 local terms energy: -116.778906 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -26.376 flat angles P-C4'-P energy: -13.745 tors. eta vs tors. theta energy: -35.520 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: 9 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -368.206549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.206549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.206549 (E_RNA) where: Base-Base interactions energy: -253.246 where: short stacking energy: -111.283 Base-Backbone interact. energy: -0.071 local terms energy: -114.889984 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -20.275 flat angles C4'-P-C4' energy: -23.800 flat angles P-C4'-P energy: -15.253 tors. eta vs tors. theta energy: -36.762 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: 254 Temperature: 1.150000 Total energy: -305.370810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.370810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.370810 (E_RNA) where: Base-Base interactions energy: -206.773 where: short stacking energy: -90.084 Base-Backbone interact. energy: 0.220 local terms energy: -98.818208 where: bonds (distance) C4'-P energy: -15.607 bonds (distance) P-C4' energy: -21.761 flat angles C4'-P-C4' energy: -25.618 flat angles P-C4'-P energy: -13.499 tors. eta vs tors. theta energy: -22.333 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: 7, replica: 8 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -238.567763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.567763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.567763 (E_RNA) where: Base-Base interactions energy: -148.775 where: short stacking energy: -72.542 Base-Backbone interact. energy: -0.582 local terms energy: -89.210653 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -12.601 flat angles C4'-P-C4' energy: -19.926 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -16.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -122.253346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.253346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.253346 (E_RNA) where: Base-Base interactions energy: -41.981 where: short stacking energy: -29.068 Base-Backbone interact. energy: -0.222 local terms energy: -80.050397 where: bonds (distance) C4'-P energy: -16.769 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -21.472 flat angles P-C4'-P energy: -13.374 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: 9, replica: 1 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -112.872187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.872187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.872187 (E_RNA) where: Base-Base interactions energy: -44.459 where: short stacking energy: -41.635 Base-Backbone interact. energy: 0.298 local terms energy: -68.711820 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -20.197 flat angles C4'-P-C4' energy: -14.061 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: -0.688 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: 4 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -108.188896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.188896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.188896 (E_RNA) where: Base-Base interactions energy: -34.797 where: short stacking energy: -20.929 Base-Backbone interact. energy: -0.161 local terms energy: -73.231087 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -22.959 flat angles C4'-P-C4' energy: -23.441 flat angles P-C4'-P energy: -9.489 tors. eta vs tors. theta energy: 0.033 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: 255 Temperature: 0.900000 Total energy: -390.798211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.798211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.798211 (E_RNA) where: Base-Base interactions energy: -276.433 where: short stacking energy: -116.093 Base-Backbone interact. energy: -0.019 local terms energy: -114.346611 where: bonds (distance) C4'-P energy: -17.213 bonds (distance) P-C4' energy: -21.427 flat angles C4'-P-C4' energy: -25.429 flat angles P-C4'-P energy: -15.106 tors. eta vs tors. theta energy: -35.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -389.157842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.157842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.157842 (E_RNA) where: Base-Base interactions energy: -267.535 where: short stacking energy: -124.286 Base-Backbone interact. energy: -0.655 local terms energy: -120.967832 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -20.823 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -37.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -370.410921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.410921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.410921 (E_RNA) where: Base-Base interactions energy: -245.451 where: short stacking energy: -105.819 Base-Backbone interact. energy: -0.000 local terms energy: -124.959715 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -27.995 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -36.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -371.460852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.460852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.460852 (E_RNA) where: Base-Base interactions energy: -260.956 where: short stacking energy: -109.800 Base-Backbone interact. energy: -0.008 local terms energy: -110.496741 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -22.925 flat angles P-C4'-P energy: -14.579 tors. eta vs tors. theta energy: -33.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -358.874521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.874521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.874521 (E_RNA) where: Base-Base interactions energy: -247.404 where: short stacking energy: -112.501 Base-Backbone interact. energy: -0.002 local terms energy: -111.468246 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -21.947 flat angles P-C4'-P energy: -14.290 tors. eta vs tors. theta energy: -33.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -223.235716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.235716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.235716 (E_RNA) where: Base-Base interactions energy: -142.731 where: short stacking energy: -64.440 Base-Backbone interact. energy: -0.182 local terms energy: -80.322381 where: bonds (distance) C4'-P energy: -9.496 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -22.040 flat angles P-C4'-P energy: -15.240 tors. eta vs tors. theta energy: -15.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -290.163482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.163482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.163482 (E_RNA) where: Base-Base interactions energy: -197.192 where: short stacking energy: -81.623 Base-Backbone interact. energy: -1.077 local terms energy: -91.894250 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -14.289 flat angles C4'-P-C4' energy: -18.908 flat angles P-C4'-P energy: -15.529 tors. eta vs tors. theta energy: -23.484 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: 1 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -130.749601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.749601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.749601 (E_RNA) where: Base-Base interactions energy: -60.207 where: short stacking energy: -46.464 Base-Backbone interact. energy: -0.451 local terms energy: -70.092301 where: bonds (distance) C4'-P energy: -14.311 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -18.257 flat angles P-C4'-P energy: -13.571 tors. eta vs tors. theta energy: -4.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -111.849930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.849930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.849930 (E_RNA) where: Base-Base interactions energy: -27.228 where: short stacking energy: -27.228 Base-Backbone interact. energy: -0.154 local terms energy: -84.467849 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -16.343 flat angles P-C4'-P energy: -17.199 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: 10, replica: 4 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -105.331654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.331654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.331654 (E_RNA) where: Base-Base interactions energy: -43.913 where: short stacking energy: -36.017 Base-Backbone interact. energy: -0.491 local terms energy: -60.927664 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -15.739 flat angles P-C4'-P energy: -5.735 tors. eta vs tors. theta energy: 4.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -391.658004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.658004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.658004 (E_RNA) where: Base-Base interactions energy: -271.266 where: short stacking energy: -123.032 Base-Backbone interact. energy: -0.026 local terms energy: -120.365511 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -25.273 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: -37.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -381.848870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.848870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.848870 (E_RNA) where: Base-Base interactions energy: -250.616 where: short stacking energy: -111.763 Base-Backbone interact. energy: -0.173 local terms energy: -131.060078 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -27.097 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -37.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -378.223228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.223228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.223228 (E_RNA) where: Base-Base interactions energy: -261.475 where: short stacking energy: -115.121 Base-Backbone interact. energy: 1.670 local terms energy: -118.417590 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -21.635 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -36.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -358.227689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.227689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.227689 (E_RNA) where: Base-Base interactions energy: -246.480 where: short stacking energy: -109.435 Base-Backbone interact. energy: -0.006 local terms energy: -111.741143 where: bonds (distance) C4'-P energy: -17.511 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -27.117 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -29.874 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: 6 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -357.616322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.616322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.616322 (E_RNA) where: Base-Base interactions energy: -249.567 where: short stacking energy: -105.271 Base-Backbone interact. energy: -0.172 local terms energy: -107.877077 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -11.249 tors. eta vs tors. theta energy: -31.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -237.337554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.337554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.337554 (E_RNA) where: Base-Base interactions energy: -146.347 where: short stacking energy: -70.491 Base-Backbone interact. energy: -0.396 local terms energy: -90.594943 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -23.891 flat angles P-C4'-P energy: -9.508 tors. eta vs tors. theta energy: -11.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -304.718321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.718321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.718321 (E_RNA) where: Base-Base interactions energy: -200.871 where: short stacking energy: -79.585 Base-Backbone interact. energy: -0.318 local terms energy: -103.529306 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -19.350 flat angles P-C4'-P energy: -13.734 tors. eta vs tors. theta energy: -24.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -116.832115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.832115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.832115 (E_RNA) where: Base-Base interactions energy: -36.007 where: short stacking energy: -36.007 Base-Backbone interact. energy: -0.269 local terms energy: -80.556603 where: bonds (distance) C4'-P energy: -15.918 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -22.330 flat angles P-C4'-P energy: -11.066 tors. eta vs tors. theta energy: -7.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -108.505093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.505093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.505093 (E_RNA) where: Base-Base interactions energy: -31.595 where: short stacking energy: -31.695 Base-Backbone interact. energy: 0.853 local terms energy: -77.763718 where: bonds (distance) C4'-P energy: -15.535 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -21.193 flat angles P-C4'-P energy: -14.739 tors. eta vs tors. theta energy: -2.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -99.538705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.538705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.538705 (E_RNA) where: Base-Base interactions energy: -32.798 where: short stacking energy: -25.764 Base-Backbone interact. energy: 1.170 local terms energy: -67.910776 where: bonds (distance) C4'-P energy: -28.266 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -4.877 flat angles P-C4'-P energy: -12.236 tors. eta vs tors. theta energy: 0.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -391.788572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.788572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.788572 (E_RNA) where: Base-Base interactions energy: -271.825 where: short stacking energy: -127.124 Base-Backbone interact. energy: -0.175 local terms energy: -119.788766 where: bonds (distance) C4'-P energy: -17.520 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -24.038 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -37.291 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: 9 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -383.675072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.675072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.675072 (E_RNA) where: Base-Base interactions energy: -265.039 where: short stacking energy: -115.657 Base-Backbone interact. energy: -0.372 local terms energy: -118.264586 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -21.580 flat angles P-C4'-P energy: -17.536 tors. eta vs tors. theta energy: -33.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -375.353123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.353123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.353123 (E_RNA) where: Base-Base interactions energy: -253.478 where: short stacking energy: -120.912 Base-Backbone interact. energy: -0.055 local terms energy: -121.819832 where: bonds (distance) C4'-P energy: -25.720 bonds (distance) P-C4' energy: -21.025 flat angles C4'-P-C4' energy: -24.096 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -35.102 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: 6 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -352.450155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.450155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.450155 (E_RNA) where: Base-Base interactions energy: -239.744 where: short stacking energy: -99.844 Base-Backbone interact. energy: -0.272 local terms energy: -112.434320 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -25.444 flat angles P-C4'-P energy: -11.792 tors. eta vs tors. theta energy: -31.607 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: 10 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -352.827348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.827348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.827348 (E_RNA) where: Base-Base interactions energy: -229.625 where: short stacking energy: -99.833 Base-Backbone interact. energy: -0.401 local terms energy: -122.800981 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -13.627 tors. eta vs tors. theta energy: -35.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -313.370142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.370142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.370142 (E_RNA) where: Base-Base interactions energy: -212.067 where: short stacking energy: -85.349 Base-Backbone interact. energy: -0.259 local terms energy: -101.043334 where: bonds (distance) C4'-P energy: -19.377 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -22.801 flat angles P-C4'-P energy: -13.998 tors. eta vs tors. theta energy: -23.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -208.521970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.521970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.521970 (E_RNA) where: Base-Base interactions energy: -130.545 where: short stacking energy: -67.902 Base-Backbone interact. energy: -0.678 local terms energy: -77.299427 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -20.152 flat angles C4'-P-C4' energy: -19.470 flat angles P-C4'-P energy: -8.092 tors. eta vs tors. theta energy: -10.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -113.720529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.720529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.720529 (E_RNA) where: Base-Base interactions energy: -40.351 where: short stacking energy: -33.426 Base-Backbone interact. energy: -0.349 local terms energy: -73.021067 where: bonds (distance) C4'-P energy: -16.728 bonds (distance) P-C4' energy: -18.987 flat angles C4'-P-C4' energy: -19.063 flat angles P-C4'-P energy: -14.788 tors. eta vs tors. theta energy: -3.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -115.183103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.183103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.183103 (E_RNA) where: Base-Base interactions energy: -51.441 where: short stacking energy: -43.026 Base-Backbone interact. energy: -0.140 local terms energy: -63.602010 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -15.073 flat angles C4'-P-C4' energy: -16.082 flat angles P-C4'-P energy: -8.110 tors. eta vs tors. theta energy: -2.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -110.382569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.382569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.382569 (E_RNA) where: Base-Base interactions energy: -30.104 where: short stacking energy: -34.850 Base-Backbone interact. energy: -0.280 local terms energy: -79.999197 where: bonds (distance) C4'-P energy: -17.280 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -20.036 flat angles P-C4'-P energy: -10.650 tors. eta vs tors. theta energy: -5.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -394.199977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.199977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.199977 (E_RNA) where: Base-Base interactions energy: -267.893 where: short stacking energy: -121.816 Base-Backbone interact. energy: -0.318 local terms energy: -125.989150 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -19.881 flat angles C4'-P-C4' energy: -25.901 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -38.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -375.693904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.693904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.693904 (E_RNA) where: Base-Base interactions energy: -247.874 where: short stacking energy: -118.541 Base-Backbone interact. energy: -0.004 local terms energy: -127.815635 where: bonds (distance) C4'-P energy: -25.310 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -25.833 flat angles P-C4'-P energy: -16.066 tors. eta vs tors. theta energy: -32.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -370.934624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.934624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.934624 (E_RNA) where: Base-Base interactions energy: -255.312 where: short stacking energy: -116.514 Base-Backbone interact. energy: -0.104 local terms energy: -115.519109 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -19.605 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: -37.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -364.423103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.423103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.423103 (E_RNA) where: Base-Base interactions energy: -242.834 where: short stacking energy: -111.262 Base-Backbone interact. energy: -0.252 local terms energy: -121.336960 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -25.717 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -36.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -367.548466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.548466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.548466 (E_RNA) where: Base-Base interactions energy: -252.985 where: short stacking energy: -111.774 Base-Backbone interact. energy: -0.179 local terms energy: -114.384681 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -19.592 flat angles C4'-P-C4' energy: -25.106 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -33.797 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: 6, replica: 5 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -301.253088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.253088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.253088 (E_RNA) where: Base-Base interactions energy: -193.694 where: short stacking energy: -78.046 Base-Backbone interact. energy: -0.575 local terms energy: -106.984397 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -19.549 flat angles C4'-P-C4' energy: -23.967 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -21.894 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: 8 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -194.264350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.264350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.264350 (E_RNA) where: Base-Base interactions energy: -112.726 where: short stacking energy: -61.375 Base-Backbone interact. energy: -0.065 local terms energy: -81.473192 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -16.246 flat angles C4'-P-C4' energy: -22.255 flat angles P-C4'-P energy: -16.184 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: 8, replica: 4 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -117.064277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.064277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.064277 (E_RNA) where: Base-Base interactions energy: -45.723 where: short stacking energy: -26.534 Base-Backbone interact. energy: 0.767 local terms energy: -72.107764 where: bonds (distance) C4'-P energy: -19.679 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -18.736 flat angles P-C4'-P energy: -9.952 tors. eta vs tors. theta energy: 0.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -111.981399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.981399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.981399 (E_RNA) where: Base-Base interactions energy: -46.165 where: short stacking energy: -41.377 Base-Backbone interact. energy: -0.289 local terms energy: -65.526971 where: bonds (distance) C4'-P energy: -16.619 bonds (distance) P-C4' energy: -17.841 flat angles C4'-P-C4' energy: -17.967 flat angles P-C4'-P energy: -11.237 tors. eta vs tors. theta energy: -1.863 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: 1 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -109.634816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.634816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.634816 (E_RNA) where: Base-Base interactions energy: -31.163 where: short stacking energy: -28.242 Base-Backbone interact. energy: -0.214 local terms energy: -78.257678 where: bonds (distance) C4'-P energy: -12.529 bonds (distance) P-C4' energy: -22.459 flat angles C4'-P-C4' energy: -22.794 flat angles P-C4'-P energy: -14.007 tors. eta vs tors. theta energy: -6.469 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: 1, replica: 7 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -390.390993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.390993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.390993 (E_RNA) where: Base-Base interactions energy: -258.288 where: short stacking energy: -119.810 Base-Backbone interact. energy: -0.064 local terms energy: -132.039175 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -38.471 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: 9 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -385.174025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.174025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.174025 (E_RNA) where: Base-Base interactions energy: -271.079 where: short stacking energy: -123.847 Base-Backbone interact. energy: -0.045 local terms energy: -114.049578 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -24.036 flat angles P-C4'-P energy: -12.066 tors. eta vs tors. theta energy: -34.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -369.439530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.439530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.439530 (E_RNA) where: Base-Base interactions energy: -257.692 where: short stacking energy: -119.117 Base-Backbone interact. energy: -1.690 local terms energy: -110.057741 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -21.557 flat angles P-C4'-P energy: -15.136 tors. eta vs tors. theta energy: -36.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -368.980382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.980382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.980382 (E_RNA) where: Base-Base interactions energy: -252.435 where: short stacking energy: -117.708 Base-Backbone interact. energy: -0.001 local terms energy: -116.544283 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -19.695 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: -34.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -366.735100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.735100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.735100 (E_RNA) where: Base-Base interactions energy: -241.298 where: short stacking energy: -105.029 Base-Backbone interact. energy: -0.011 local terms energy: -125.425935 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -26.334 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -37.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -303.730982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.730982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.730982 (E_RNA) where: Base-Base interactions energy: -207.313 where: short stacking energy: -80.579 Base-Backbone interact. energy: -0.395 local terms energy: -96.023012 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -10.255 flat angles P-C4'-P energy: -13.289 tors. eta vs tors. theta energy: -27.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -214.630755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.630755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.630755 (E_RNA) where: Base-Base interactions energy: -127.206 where: short stacking energy: -70.009 Base-Backbone interact. energy: -0.318 local terms energy: -87.106672 where: bonds (distance) C4'-P energy: -15.591 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -20.204 flat angles P-C4'-P energy: -10.434 tors. eta vs tors. theta energy: -20.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -131.649965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.649965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.649965 (E_RNA) where: Base-Base interactions energy: -60.550 where: short stacking energy: -47.339 Base-Backbone interact. energy: -1.870 local terms energy: -69.229711 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -21.651 flat angles P-C4'-P energy: 1.663 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: 9, replica: 4 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -110.250531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.250531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.250531 (E_RNA) where: Base-Base interactions energy: -48.717 where: short stacking energy: -16.287 Base-Backbone interact. energy: -0.513 local terms energy: -61.021016 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -13.753 flat angles P-C4'-P energy: -8.102 tors. eta vs tors. theta energy: 7.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -105.415984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.415984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.415984 (E_RNA) where: Base-Base interactions energy: -42.704 where: short stacking energy: -42.704 Base-Backbone interact. energy: -0.723 local terms energy: -61.988510 where: bonds (distance) C4'-P energy: -11.190 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -17.949 flat angles P-C4'-P energy: -10.265 tors. eta vs tors. theta energy: -2.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -395.850820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.850820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.850820 (E_RNA) where: Base-Base interactions energy: -267.764 where: short stacking energy: -121.411 Base-Backbone interact. energy: -0.005 local terms energy: -128.081623 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -38.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -390.357353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.357353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.357353 (E_RNA) where: Base-Base interactions energy: -267.974 where: short stacking energy: -126.409 Base-Backbone interact. energy: -0.211 local terms energy: -122.173139 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -19.695 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -36.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -380.135292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.135292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.135292 (E_RNA) where: Base-Base interactions energy: -254.364 where: short stacking energy: -109.770 Base-Backbone interact. energy: -1.083 local terms energy: -124.688308 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -23.891 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -36.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -355.396197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.396197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.396197 (E_RNA) where: Base-Base interactions energy: -239.820 where: short stacking energy: -99.874 Base-Backbone interact. energy: -1.270 local terms energy: -114.305818 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -23.371 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -27.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -318.838702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.838702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.838702 (E_RNA) where: Base-Base interactions energy: -213.939 where: short stacking energy: -90.399 Base-Backbone interact. energy: -0.755 local terms energy: -104.144529 where: bonds (distance) C4'-P energy: -20.518 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -22.218 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -23.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -355.050726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.050726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.050726 (E_RNA) where: Base-Base interactions energy: -238.473 where: short stacking energy: -110.480 Base-Backbone interact. energy: -0.028 local terms energy: -116.549650 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -20.653 flat angles C4'-P-C4' energy: -22.806 flat angles P-C4'-P energy: -14.378 tors. eta vs tors. theta energy: -34.875 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: 7, replica: 8 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -231.887010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.887010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.887010 (E_RNA) where: Base-Base interactions energy: -139.476 where: short stacking energy: -58.691 Base-Backbone interact. energy: 0.735 local terms energy: -93.146073 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -22.491 flat angles P-C4'-P energy: -7.568 tors. eta vs tors. theta energy: -16.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -134.281056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.281056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.281056 (E_RNA) where: Base-Base interactions energy: -69.826 where: short stacking energy: -50.377 Base-Backbone interact. energy: -0.368 local terms energy: -64.086778 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -12.744 flat angles P-C4'-P energy: -8.725 tors. eta vs tors. theta energy: -5.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -122.405469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.405469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.405469 (E_RNA) where: Base-Base interactions energy: -45.193 where: short stacking energy: -45.193 Base-Backbone interact. energy: 1.101 local terms energy: -78.313802 where: bonds (distance) C4'-P energy: -13.254 bonds (distance) P-C4' energy: -17.817 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -10.599 tors. eta vs tors. theta energy: -10.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -113.476046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.476046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.476046 (E_RNA) where: Base-Base interactions energy: -46.743 where: short stacking energy: -46.432 Base-Backbone interact. energy: -0.219 local terms energy: -66.514872 where: bonds (distance) C4'-P energy: -18.546 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -18.041 flat angles P-C4'-P energy: -7.519 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: 1, replica: 9 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -395.102830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.102830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.102830 (E_RNA) where: Base-Base interactions energy: -264.836 where: short stacking energy: -118.328 Base-Backbone interact. energy: -0.025 local terms energy: -130.242212 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -39.478 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: 2, replica: 7 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -371.279668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.279668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.279668 (E_RNA) where: Base-Base interactions energy: -243.155 where: short stacking energy: -114.789 Base-Backbone interact. energy: -0.042 local terms energy: -128.082890 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -33.418 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: 6 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -374.031445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.031445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.031445 (E_RNA) where: Base-Base interactions energy: -257.555 where: short stacking energy: -116.493 Base-Backbone interact. energy: -0.606 local terms energy: -115.871001 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -20.034 flat angles C4'-P-C4' energy: -25.677 flat angles P-C4'-P energy: -16.061 tors. eta vs tors. theta energy: -33.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -363.602537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.602537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.602537 (E_RNA) where: Base-Base interactions energy: -252.008 where: short stacking energy: -107.947 Base-Backbone interact. energy: -0.435 local terms energy: -111.159154 where: bonds (distance) C4'-P energy: -16.919 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -22.844 flat angles P-C4'-P energy: -14.347 tors. eta vs tors. theta energy: -33.320 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: 5, replica: 5 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -320.680750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.680750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.680750 (E_RNA) where: Base-Base interactions energy: -209.305 where: short stacking energy: -85.973 Base-Backbone interact. energy: -1.666 local terms energy: -109.709814 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -18.398 flat angles C4'-P-C4' energy: -23.997 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -28.436 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: 6, replica: 3 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -347.421401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.421401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.421401 (E_RNA) where: Base-Base interactions energy: -238.133 where: short stacking energy: -98.636 Base-Backbone interact. energy: -0.682 local terms energy: -108.606765 where: bonds (distance) C4'-P energy: -18.822 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -21.446 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -28.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -232.567463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.567463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.567463 (E_RNA) where: Base-Base interactions energy: -146.763 where: short stacking energy: -60.776 Base-Backbone interact. energy: -0.706 local terms energy: -85.098489 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -20.711 flat angles P-C4'-P energy: -8.769 tors. eta vs tors. theta energy: -6.532 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: 8, replica: 4 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -122.999581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.999581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.999581 (E_RNA) where: Base-Base interactions energy: -49.612 where: short stacking energy: -45.958 Base-Backbone interact. energy: 0.402 local terms energy: -73.790025 where: bonds (distance) C4'-P energy: -16.778 bonds (distance) P-C4' energy: -19.997 flat angles C4'-P-C4' energy: -21.911 flat angles P-C4'-P energy: -10.454 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: 2 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -114.671452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.671452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.671452 (E_RNA) where: Base-Base interactions energy: -52.478 where: short stacking energy: -45.667 Base-Backbone interact. energy: 0.705 local terms energy: -62.898279 where: bonds (distance) C4'-P energy: -16.745 bonds (distance) P-C4' energy: -20.934 flat angles C4'-P-C4' energy: -11.174 flat angles P-C4'-P energy: -9.333 tors. eta vs tors. theta energy: -4.713 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: 1 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -113.493439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.493439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.493439 (E_RNA) where: Base-Base interactions energy: -44.290 where: short stacking energy: -23.564 Base-Backbone interact. energy: -0.900 local terms energy: -68.303295 where: bonds (distance) C4'-P energy: -15.495 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -18.038 flat angles P-C4'-P energy: -13.348 tors. eta vs tors. theta energy: 2.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -389.607892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.607892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.607892 (E_RNA) where: Base-Base interactions energy: -260.094 where: short stacking energy: -119.689 Base-Backbone interact. energy: -0.476 local terms energy: -129.038577 where: bonds (distance) C4'-P energy: -24.858 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -25.182 flat angles P-C4'-P energy: -17.186 tors. eta vs tors. theta energy: -36.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -374.779805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.779805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.779805 (E_RNA) where: Base-Base interactions energy: -253.301 where: short stacking energy: -107.436 Base-Backbone interact. energy: -0.673 local terms energy: -120.805901 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -19.998 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -14.669 tors. eta vs tors. theta energy: -34.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -377.980763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.980763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.980763 (E_RNA) where: Base-Base interactions energy: -259.998 where: short stacking energy: -111.123 Base-Backbone interact. energy: -1.056 local terms energy: -116.927095 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -20.118 flat angles P-C4'-P energy: -12.035 tors. eta vs tors. theta energy: -36.074 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: 4, replica: 6 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -356.539545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.539545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.539545 (E_RNA) where: Base-Base interactions energy: -243.550 where: short stacking energy: -108.825 Base-Backbone interact. energy: -0.013 local terms energy: -112.976273 where: bonds (distance) C4'-P energy: -15.809 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -22.913 flat angles P-C4'-P energy: -15.794 tors. eta vs tors. theta energy: -35.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -365.366041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.366041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.366041 (E_RNA) where: Base-Base interactions energy: -251.127 where: short stacking energy: -120.226 Base-Backbone interact. energy: -0.011 local terms energy: -114.228075 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -11.281 tors. eta vs tors. theta energy: -34.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -323.489356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.489356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.489356 (E_RNA) where: Base-Base interactions energy: -214.662 where: short stacking energy: -95.885 Base-Backbone interact. energy: -0.049 local terms energy: -108.778391 where: bonds (distance) C4'-P energy: -19.444 bonds (distance) P-C4' energy: -19.699 flat angles C4'-P-C4' energy: -25.332 flat angles P-C4'-P energy: -10.884 tors. eta vs tors. theta energy: -33.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -235.082205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.082205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.082205 (E_RNA) where: Base-Base interactions energy: -154.094 where: short stacking energy: -66.431 Base-Backbone interact. energy: -0.153 local terms energy: -80.835194 where: bonds (distance) C4'-P energy: -13.461 bonds (distance) P-C4' energy: -16.025 flat angles C4'-P-C4' energy: -20.900 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -12.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -142.678496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.678496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.678496 (E_RNA) where: Base-Base interactions energy: -61.857 where: short stacking energy: -43.820 Base-Backbone interact. energy: -0.255 local terms energy: -80.566807 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -23.336 flat angles P-C4'-P energy: -12.620 tors. eta vs tors. theta energy: -2.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -112.855156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.855156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.855156 (E_RNA) where: Base-Base interactions energy: -37.943 where: short stacking energy: -37.196 Base-Backbone interact. energy: -0.190 local terms energy: -74.721768 where: bonds (distance) C4'-P energy: -24.283 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -17.061 flat angles P-C4'-P energy: -6.791 tors. eta vs tors. theta energy: -2.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -107.109037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.109037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.109037 (E_RNA) where: Base-Base interactions energy: -36.096 where: short stacking energy: -32.973 Base-Backbone interact. energy: -0.208 local terms energy: -70.804839 where: bonds (distance) C4'-P energy: -19.785 bonds (distance) P-C4' energy: -17.427 flat angles C4'-P-C4' energy: -24.588 flat angles P-C4'-P energy: -9.940 tors. eta vs tors. theta energy: 0.935 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: 9 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -390.550962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.550962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.550962 (E_RNA) where: Base-Base interactions energy: -266.227 where: short stacking energy: -117.726 Base-Backbone interact. energy: -0.034 local terms energy: -124.290384 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: -38.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -388.987095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.987095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.987095 (E_RNA) where: Base-Base interactions energy: -264.538 where: short stacking energy: -113.722 Base-Backbone interact. energy: -0.015 local terms energy: -124.434712 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -20.969 flat angles C4'-P-C4' energy: -23.377 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -36.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -369.855529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.855529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.855529 (E_RNA) where: Base-Base interactions energy: -240.494 where: short stacking energy: -113.616 Base-Backbone interact. energy: -0.089 local terms energy: -129.273208 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -34.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -364.483166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.483166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.483166 (E_RNA) where: Base-Base interactions energy: -249.536 where: short stacking energy: -116.306 Base-Backbone interact. energy: -0.180 local terms energy: -114.766978 where: bonds (distance) C4'-P energy: -16.386 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -12.649 tors. eta vs tors. theta energy: -36.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -357.928755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.928755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.928755 (E_RNA) where: Base-Base interactions energy: -242.320 where: short stacking energy: -101.397 Base-Backbone interact. energy: -0.988 local terms energy: -114.620895 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -20.274 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -13.253 tors. eta vs tors. theta energy: -31.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -329.102956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.102956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.102956 (E_RNA) where: Base-Base interactions energy: -225.794 where: short stacking energy: -86.047 Base-Backbone interact. energy: -0.108 local terms energy: -103.201280 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -18.199 flat angles P-C4'-P energy: -13.818 tors. eta vs tors. theta energy: -31.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -226.145778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.145778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.145778 (E_RNA) where: Base-Base interactions energy: -144.939 where: short stacking energy: -65.434 Base-Backbone interact. energy: -0.555 local terms energy: -80.651249 where: bonds (distance) C4'-P energy: -14.451 bonds (distance) P-C4' energy: -20.550 flat angles C4'-P-C4' energy: -16.087 flat angles P-C4'-P energy: -11.092 tors. eta vs tors. theta energy: -18.471 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: 8, replica: 2 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -121.976860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.976860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.976860 (E_RNA) where: Base-Base interactions energy: -47.641 where: short stacking energy: -27.747 Base-Backbone interact. energy: 1.333 local terms energy: -75.669097 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -16.774 flat angles P-C4'-P energy: -11.790 tors. eta vs tors. theta energy: -3.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -130.133667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.133667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.133667 (E_RNA) where: Base-Base interactions energy: -46.416 where: short stacking energy: -47.316 Base-Backbone interact. energy: -0.303 local terms energy: -83.414901 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -21.579 flat angles C4'-P-C4' energy: -16.372 flat angles P-C4'-P energy: -8.384 tors. eta vs tors. theta energy: -14.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -102.389607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.389607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.389607 (E_RNA) where: Base-Base interactions energy: -45.113 where: short stacking energy: -26.475 Base-Backbone interact. energy: 0.301 local terms energy: -57.578011 where: bonds (distance) C4'-P energy: -21.931 bonds (distance) P-C4' energy: -18.206 flat angles C4'-P-C4' energy: -13.842 flat angles P-C4'-P energy: -7.167 tors. eta vs tors. theta energy: 3.568 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: 1, replica: 10 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -396.416375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.416375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.416375 (E_RNA) where: Base-Base interactions energy: -267.305 where: short stacking energy: -122.396 Base-Backbone interact. energy: -0.238 local terms energy: -128.873054 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -22.349 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -34.310 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: 9 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -377.804354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.804354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.804354 (E_RNA) where: Base-Base interactions energy: -261.522 where: short stacking energy: -115.137 Base-Backbone interact. energy: -0.006 local terms energy: -116.276159 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -19.220 flat angles C4'-P-C4' energy: -20.156 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -36.546 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: 3 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -384.415713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.415713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.415713 (E_RNA) where: Base-Base interactions energy: -258.872 where: short stacking energy: -116.231 Base-Backbone interact. energy: -0.004 local terms energy: -125.539875 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -20.720 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -38.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -370.063376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.063376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.063376 (E_RNA) where: Base-Base interactions energy: -253.375 where: short stacking energy: -112.060 Base-Backbone interact. energy: 1.937 local terms energy: -118.625546 where: bonds (distance) C4'-P energy: -16.721 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -24.656 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -35.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -366.068889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.068889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.068889 (E_RNA) where: Base-Base interactions energy: -254.618 where: short stacking energy: -115.171 Base-Backbone interact. energy: -1.221 local terms energy: -110.230647 where: bonds (distance) C4'-P energy: -15.350 bonds (distance) P-C4' energy: -19.913 flat angles C4'-P-C4' energy: -21.535 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -36.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -340.979257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.979257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.979257 (E_RNA) where: Base-Base interactions energy: -216.675 where: short stacking energy: -93.678 Base-Backbone interact. energy: -0.012 local terms energy: -124.293024 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -22.637 flat angles P-C4'-P energy: -18.744 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: 8 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -269.779514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.779514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.779514 (E_RNA) where: Base-Base interactions energy: -168.415 where: short stacking energy: -73.306 Base-Backbone interact. energy: -0.163 local terms energy: -101.200939 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -20.307 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -23.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -128.459855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.459855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.459855 (E_RNA) where: Base-Base interactions energy: -55.137 where: short stacking energy: -47.172 Base-Backbone interact. energy: -0.552 local terms energy: -72.770702 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -19.825 flat angles C4'-P-C4' energy: -14.573 flat angles P-C4'-P energy: -5.135 tors. eta vs tors. theta energy: -9.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -108.538125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.538125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.538125 (E_RNA) where: Base-Base interactions energy: -34.506 where: short stacking energy: -30.326 Base-Backbone interact. energy: -0.302 local terms energy: -73.730629 where: bonds (distance) C4'-P energy: -18.777 bonds (distance) P-C4' energy: -21.353 flat angles C4'-P-C4' energy: -18.148 flat angles P-C4'-P energy: -13.818 tors. eta vs tors. theta energy: -1.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -116.302732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.302732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.302732 (E_RNA) where: Base-Base interactions energy: -36.559 where: short stacking energy: -26.572 Base-Backbone interact. energy: -0.254 local terms energy: -79.490121 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -24.810 flat angles C4'-P-C4' energy: -20.116 flat angles P-C4'-P energy: -13.859 tors. eta vs tors. theta energy: -1.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -400.515478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.515478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.515478 (E_RNA) where: Base-Base interactions energy: -269.529 where: short stacking energy: -124.456 Base-Backbone interact. energy: -0.626 local terms energy: -130.360178 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -22.058 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -37.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -375.716498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.716498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.716498 (E_RNA) where: Base-Base interactions energy: -252.806 where: short stacking energy: -111.375 Base-Backbone interact. energy: -0.005 local terms energy: -122.905868 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -19.785 flat angles C4'-P-C4' energy: -23.573 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -34.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -382.593961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.593961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.593961 (E_RNA) where: Base-Base interactions energy: -261.171 where: short stacking energy: -123.892 Base-Backbone interact. energy: -0.617 local terms energy: -120.805410 where: bonds (distance) C4'-P energy: -21.410 bonds (distance) P-C4' energy: -18.218 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -14.809 tors. eta vs tors. theta energy: -37.696 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: 6 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -359.608893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.608893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.608893 (E_RNA) where: Base-Base interactions energy: -243.176 where: short stacking energy: -105.013 Base-Backbone interact. energy: -1.197 local terms energy: -115.236081 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -23.516 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -33.468 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: 5, replica: 7 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -372.118127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.118127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.118127 (E_RNA) where: Base-Base interactions energy: -249.294 where: short stacking energy: -115.443 Base-Backbone interact. energy: -0.025 local terms energy: -122.800057 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -21.638 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -36.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -328.119507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.119507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.119507 (E_RNA) where: Base-Base interactions energy: -227.933 where: short stacking energy: -100.401 Base-Backbone interact. energy: -0.297 local terms energy: -99.889454 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -11.746 flat angles C4'-P-C4' energy: -24.385 flat angles P-C4'-P energy: -15.436 tors. eta vs tors. theta energy: -27.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -268.843278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.843278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.843278 (E_RNA) where: Base-Base interactions energy: -170.775 where: short stacking energy: -81.064 Base-Backbone interact. energy: -0.133 local terms energy: -97.935438 where: bonds (distance) C4'-P energy: -20.975 bonds (distance) P-C4' energy: -17.663 flat angles C4'-P-C4' energy: -21.651 flat angles P-C4'-P energy: -13.265 tors. eta vs tors. theta energy: -24.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -128.131879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.131879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.131879 (E_RNA) where: Base-Base interactions energy: -46.367 where: short stacking energy: -44.176 Base-Backbone interact. energy: -0.362 local terms energy: -81.402816 where: bonds (distance) C4'-P energy: -16.919 bonds (distance) P-C4' energy: -22.233 flat angles C4'-P-C4' energy: -21.834 flat angles P-C4'-P energy: -10.310 tors. eta vs tors. theta energy: -10.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -127.149147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.149147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.149147 (E_RNA) where: Base-Base interactions energy: -43.103 where: short stacking energy: -39.860 Base-Backbone interact. energy: -0.771 local terms energy: -83.274521 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -22.575 flat angles C4'-P-C4' energy: -20.008 flat angles P-C4'-P energy: -14.588 tors. eta vs tors. theta energy: -3.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -165.392528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.392528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.392528 (E_RNA) where: Base-Base interactions energy: -96.608 where: short stacking energy: -31.074 Base-Backbone interact. energy: -0.336 local terms energy: -68.448511 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -16.661 flat angles C4'-P-C4' energy: -16.002 flat angles P-C4'-P energy: -9.358 tors. eta vs tors. theta energy: -5.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -399.852245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.852245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.852245 (E_RNA) where: Base-Base interactions energy: -276.768 where: short stacking energy: -127.666 Base-Backbone interact. energy: -0.631 local terms energy: -122.453551 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -36.717 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: 3 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -382.956592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.956592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.956592 (E_RNA) where: Base-Base interactions energy: -267.314 where: short stacking energy: -119.998 Base-Backbone interact. energy: -0.006 local terms energy: -115.637201 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -22.196 flat angles P-C4'-P energy: -15.871 tors. eta vs tors. theta energy: -36.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -381.099862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.099862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.099862 (E_RNA) where: Base-Base interactions energy: -260.573 where: short stacking energy: -116.410 Base-Backbone interact. energy: -0.616 local terms energy: -119.911129 where: bonds (distance) C4'-P energy: -17.081 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -24.816 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -34.032 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: 9 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -367.615313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.615313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.615313 (E_RNA) where: Base-Base interactions energy: -251.121 where: short stacking energy: -112.106 Base-Backbone interact. energy: -0.112 local terms energy: -116.382540 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -20.328 flat angles C4'-P-C4' energy: -22.940 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: -34.758 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: 5, replica: 7 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -391.089934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.089934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.089934 (E_RNA) where: Base-Base interactions energy: -264.921 where: short stacking energy: -126.928 Base-Backbone interact. energy: -0.224 local terms energy: -125.944638 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -24.458 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -37.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -335.768223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.768223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.768223 (E_RNA) where: Base-Base interactions energy: -235.531 where: short stacking energy: -99.843 Base-Backbone interact. energy: -0.029 local terms energy: -100.208594 where: bonds (distance) C4'-P energy: -19.275 bonds (distance) P-C4' energy: -16.786 flat angles C4'-P-C4' energy: -19.775 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -26.376 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: 7, replica: 8 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -270.473049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.473049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.473049 (E_RNA) where: Base-Base interactions energy: -185.919 where: short stacking energy: -68.669 Base-Backbone interact. energy: 0.684 local terms energy: -85.238615 where: bonds (distance) C4'-P energy: -17.643 bonds (distance) P-C4' energy: -19.908 flat angles C4'-P-C4' energy: -24.134 flat angles P-C4'-P energy: -11.742 tors. eta vs tors. theta energy: -11.811 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: 8, replica: 4 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -119.438777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.438777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.438777 (E_RNA) where: Base-Base interactions energy: -55.054 where: short stacking energy: -20.819 Base-Backbone interact. energy: -2.343 local terms energy: -62.041708 where: bonds (distance) C4'-P energy: -17.286 bonds (distance) P-C4' energy: -20.396 flat angles C4'-P-C4' energy: -15.765 flat angles P-C4'-P energy: -8.948 tors. eta vs tors. theta energy: 0.354 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: 9, replica: 1 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -111.746137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.746137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.746137 (E_RNA) where: Base-Base interactions energy: -38.392 where: short stacking energy: -33.896 Base-Backbone interact. energy: -0.455 local terms energy: -72.898313 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -21.637 flat angles P-C4'-P energy: -11.518 tors. eta vs tors. theta energy: 1.622 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: 10, replica: 2 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -109.842665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.842665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.842665 (E_RNA) where: Base-Base interactions energy: -41.859 where: short stacking energy: -19.424 Base-Backbone interact. energy: -0.578 local terms energy: -67.405490 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -20.325 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -9.825 tors. eta vs tors. theta energy: 9.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -402.908531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.908531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.908531 (E_RNA) where: Base-Base interactions energy: -273.147 where: short stacking energy: -122.910 Base-Backbone interact. energy: -0.003 local terms energy: -129.758504 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -24.780 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -37.887 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: 6 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -388.308529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.308529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.308529 (E_RNA) where: Base-Base interactions energy: -254.947 where: short stacking energy: -119.682 Base-Backbone interact. energy: -1.436 local terms energy: -131.926099 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -17.279 tors. eta vs tors. theta energy: -38.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -381.687371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.687371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.687371 (E_RNA) where: Base-Base interactions energy: -258.486 where: short stacking energy: -120.042 Base-Backbone interact. energy: -0.380 local terms energy: -122.821621 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -21.352 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -36.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -363.645179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.645179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.645179 (E_RNA) where: Base-Base interactions energy: -247.835 where: short stacking energy: -111.452 Base-Backbone interact. energy: -0.258 local terms energy: -115.551971 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -23.044 flat angles P-C4'-P energy: -11.619 tors. eta vs tors. theta energy: -33.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -370.082289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.082289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.082289 (E_RNA) where: Base-Base interactions energy: -257.128 where: short stacking energy: -114.748 Base-Backbone interact. energy: -0.286 local terms energy: -112.668285 where: bonds (distance) C4'-P energy: -15.715 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -12.151 tors. eta vs tors. theta energy: -34.218 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: 6, replica: 5 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -324.781138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.781138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.781138 (E_RNA) where: Base-Base interactions energy: -219.094 where: short stacking energy: -93.702 Base-Backbone interact. energy: -1.067 local terms energy: -104.620277 where: bonds (distance) C4'-P energy: -17.932 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -19.198 flat angles P-C4'-P energy: -13.848 tors. eta vs tors. theta energy: -32.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -283.722256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.722256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.722256 (E_RNA) where: Base-Base interactions energy: -190.913 where: short stacking energy: -78.553 Base-Backbone interact. energy: -0.596 local terms energy: -92.213345 where: bonds (distance) C4'-P energy: -15.154 bonds (distance) P-C4' energy: -21.392 flat angles C4'-P-C4' energy: -20.812 flat angles P-C4'-P energy: -13.910 tors. eta vs tors. theta energy: -20.945 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: 1 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -132.288613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.288613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.288613 (E_RNA) where: Base-Base interactions energy: -62.054 where: short stacking energy: -50.511 Base-Backbone interact. energy: 1.130 local terms energy: -71.364146 where: bonds (distance) C4'-P energy: -18.120 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -21.537 flat angles P-C4'-P energy: -5.393 tors. eta vs tors. theta energy: -7.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -108.562460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.562460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.562460 (E_RNA) where: Base-Base interactions energy: -34.788 where: short stacking energy: -30.031 Base-Backbone interact. energy: -0.357 local terms energy: -73.417870 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -18.470 flat angles C4'-P-C4' energy: -19.400 flat angles P-C4'-P energy: -11.656 tors. eta vs tors. theta energy: -0.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -114.258112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.258112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.258112 (E_RNA) where: Base-Base interactions energy: -48.954 where: short stacking energy: -29.505 Base-Backbone interact. energy: 1.305 local terms energy: -66.609231 where: bonds (distance) C4'-P energy: -18.913 bonds (distance) P-C4' energy: -18.724 flat angles C4'-P-C4' energy: -17.222 flat angles P-C4'-P energy: -5.404 tors. eta vs tors. theta energy: -6.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -394.757315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.757315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.757315 (E_RNA) where: Base-Base interactions energy: -258.600 where: short stacking energy: -118.466 Base-Backbone interact. energy: -0.039 local terms energy: -136.118166 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -24.534 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -39.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -387.746772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.746772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.746772 (E_RNA) where: Base-Base interactions energy: -255.034 where: short stacking energy: -116.051 Base-Backbone interact. energy: -0.003 local terms energy: -132.709844 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -22.966 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -38.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -392.067629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.067629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.067629 (E_RNA) where: Base-Base interactions energy: -273.833 where: short stacking energy: -112.510 Base-Backbone interact. energy: -0.001 local terms energy: -118.234131 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -18.081 flat angles C4'-P-C4' energy: -24.032 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -36.507 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: 3 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -380.201275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.201275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.201275 (E_RNA) where: Base-Base interactions energy: -258.859 where: short stacking energy: -112.254 Base-Backbone interact. energy: -0.457 local terms energy: -120.885246 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -33.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -365.352403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.352403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.352403 (E_RNA) where: Base-Base interactions energy: -251.883 where: short stacking energy: -115.586 Base-Backbone interact. energy: -0.355 local terms energy: -113.114150 where: bonds (distance) C4'-P energy: -15.102 bonds (distance) P-C4' energy: -20.907 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -34.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -326.744735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.744735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.744735 (E_RNA) where: Base-Base interactions energy: -223.373 where: short stacking energy: -90.693 Base-Backbone interact. energy: 0.028 local terms energy: -103.399512 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -15.758 flat angles C4'-P-C4' energy: -25.642 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -26.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -285.304988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.304988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.304988 (E_RNA) where: Base-Base interactions energy: -186.722 where: short stacking energy: -84.641 Base-Backbone interact. energy: -0.510 local terms energy: -98.073360 where: bonds (distance) C4'-P energy: -19.051 bonds (distance) P-C4' energy: -20.283 flat angles C4'-P-C4' energy: -21.166 flat angles P-C4'-P energy: -14.915 tors. eta vs tors. theta energy: -22.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -127.649777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.649777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.649777 (E_RNA) where: Base-Base interactions energy: -53.614 where: short stacking energy: -34.359 Base-Backbone interact. energy: 0.332 local terms energy: -74.367075 where: bonds (distance) C4'-P energy: -18.962 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -20.945 flat angles P-C4'-P energy: -12.645 tors. eta vs tors. theta energy: 1.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -116.602422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.602422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.602422 (E_RNA) where: Base-Base interactions energy: -43.887 where: short stacking energy: -31.307 Base-Backbone interact. energy: -0.408 local terms energy: -72.306911 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -22.795 flat angles C4'-P-C4' energy: -11.230 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -1.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -113.223330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.223330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.223330 (E_RNA) where: Base-Base interactions energy: -44.977 where: short stacking energy: -42.114 Base-Backbone interact. energy: -0.193 local terms energy: -68.053705 where: bonds (distance) C4'-P energy: -13.288 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -17.250 flat angles P-C4'-P energy: -7.368 tors. eta vs tors. theta energy: -5.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -395.169297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.169297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.169297 (E_RNA) where: Base-Base interactions energy: -272.178 where: short stacking energy: -120.554 Base-Backbone interact. energy: -0.324 local terms energy: -122.667561 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -23.081 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -33.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -378.632819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.632819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.632819 (E_RNA) where: Base-Base interactions energy: -255.537 where: short stacking energy: -118.113 Base-Backbone interact. energy: -0.136 local terms energy: -122.959525 where: bonds (distance) C4'-P energy: -21.036 bonds (distance) P-C4' energy: -21.434 flat angles C4'-P-C4' energy: -25.390 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -36.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -386.081877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.081877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.081877 (E_RNA) where: Base-Base interactions energy: -254.471 where: short stacking energy: -113.876 Base-Backbone interact. energy: -0.168 local terms energy: -131.442252 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -23.610 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -37.073 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: 3 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -376.197268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.197268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.197268 (E_RNA) where: Base-Base interactions energy: -256.697 where: short stacking energy: -111.345 Base-Backbone interact. energy: -0.710 local terms energy: -118.789985 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -22.740 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -32.056 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: 5, replica: 9 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -363.247565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.247565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.247565 (E_RNA) where: Base-Base interactions energy: -241.513 where: short stacking energy: -109.478 Base-Backbone interact. energy: -0.549 local terms energy: -121.184973 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -19.571 flat angles C4'-P-C4' energy: -23.911 flat angles P-C4'-P energy: -19.416 tors. eta vs tors. theta energy: -35.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -321.712402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.712402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.712402 (E_RNA) where: Base-Base interactions energy: -220.954 where: short stacking energy: -94.187 Base-Backbone interact. energy: -0.132 local terms energy: -100.626614 where: bonds (distance) C4'-P energy: -13.034 bonds (distance) P-C4' energy: -16.100 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -12.901 tors. eta vs tors. theta energy: -33.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -274.230518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.230518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.230518 (E_RNA) where: Base-Base interactions energy: -173.499 where: short stacking energy: -78.873 Base-Backbone interact. energy: -0.829 local terms energy: -99.901928 where: bonds (distance) C4'-P energy: -16.522 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -22.474 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -24.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -122.936247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.936247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.936247 (E_RNA) where: Base-Base interactions energy: -43.875 where: short stacking energy: -39.971 Base-Backbone interact. energy: -0.087 local terms energy: -78.974419 where: bonds (distance) C4'-P energy: -19.605 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -20.112 flat angles P-C4'-P energy: -11.907 tors. eta vs tors. theta energy: -5.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -120.916048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.916048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.916048 (E_RNA) where: Base-Base interactions energy: -46.102 where: short stacking energy: -46.102 Base-Backbone interact. energy: 0.783 local terms energy: -75.596836 where: bonds (distance) C4'-P energy: -17.961 bonds (distance) P-C4' energy: -19.396 flat angles C4'-P-C4' energy: -21.716 flat angles P-C4'-P energy: -10.703 tors. eta vs tors. theta energy: -5.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -108.797010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.797010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.797010 (E_RNA) where: Base-Base interactions energy: -34.473 where: short stacking energy: -32.305 Base-Backbone interact. energy: -0.718 local terms energy: -73.606031 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -18.750 flat angles C4'-P-C4' energy: -20.009 flat angles P-C4'-P energy: -9.158 tors. eta vs tors. theta energy: -3.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -386.959714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.959714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.959714 (E_RNA) where: Base-Base interactions energy: -268.621 where: short stacking energy: -119.061 Base-Backbone interact. energy: -0.004 local terms energy: -118.334911 where: bonds (distance) C4'-P energy: -18.503 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -23.475 flat angles P-C4'-P energy: -13.982 tors. eta vs tors. theta energy: -35.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -388.499832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.499832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.499832 (E_RNA) where: Base-Base interactions energy: -255.080 where: short stacking energy: -114.308 Base-Backbone interact. energy: -0.019 local terms energy: -133.400448 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -25.950 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -37.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -397.240980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.240980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.240980 (E_RNA) where: Base-Base interactions energy: -269.822 where: short stacking energy: -121.990 Base-Backbone interact. energy: -0.589 local terms energy: -126.830203 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -25.945 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -33.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -380.439130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.439130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.439130 (E_RNA) where: Base-Base interactions energy: -261.969 where: short stacking energy: -109.379 Base-Backbone interact. energy: -0.410 local terms energy: -118.060021 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -24.715 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -33.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -324.671280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.671280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.671280 (E_RNA) where: Base-Base interactions energy: -218.613 where: short stacking energy: -97.531 Base-Backbone interact. energy: -2.006 local terms energy: -104.052882 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -20.966 flat angles C4'-P-C4' energy: -20.270 flat angles P-C4'-P energy: -15.600 tors. eta vs tors. theta energy: -27.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -365.724919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.724919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.724919 (E_RNA) where: Base-Base interactions energy: -248.454 where: short stacking energy: -113.802 Base-Backbone interact. energy: -0.057 local terms energy: -117.213508 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -22.150 flat angles P-C4'-P energy: -15.128 tors. eta vs tors. theta energy: -37.374 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: 8 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -304.416693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.416693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.416693 (E_RNA) where: Base-Base interactions energy: -193.220 where: short stacking energy: -90.008 Base-Backbone interact. energy: -0.900 local terms energy: -110.297096 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -23.669 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -25.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -132.271004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.271004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.271004 (E_RNA) where: Base-Base interactions energy: -49.360 where: short stacking energy: -48.553 Base-Backbone interact. energy: -0.102 local terms energy: -82.809383 where: bonds (distance) C4'-P energy: -16.161 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -22.497 flat angles P-C4'-P energy: -10.631 tors. eta vs tors. theta energy: -10.108 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: 9, replica: 1 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -110.385166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.385166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.385166 (E_RNA) where: Base-Base interactions energy: -48.452 where: short stacking energy: -42.238 Base-Backbone interact. energy: -0.145 local terms energy: -61.788467 where: bonds (distance) C4'-P energy: -17.933 bonds (distance) P-C4' energy: -14.052 flat angles C4'-P-C4' energy: -20.875 flat angles P-C4'-P energy: -7.617 tors. eta vs tors. theta energy: -1.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -114.868414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.868414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.868414 (E_RNA) where: Base-Base interactions energy: -48.572 where: short stacking energy: -35.031 Base-Backbone interact. energy: -0.775 local terms energy: -65.522219 where: bonds (distance) C4'-P energy: -14.042 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -12.560 flat angles P-C4'-P energy: -8.315 tors. eta vs tors. theta energy: -5.327 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: 271 Temperature: 0.900000 Total energy: -398.064731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.064731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.064731 (E_RNA) where: Base-Base interactions energy: -268.683 where: short stacking energy: -123.650 Base-Backbone interact. energy: -0.004 local terms energy: -129.378375 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -26.837 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -38.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -390.891945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.891945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.891945 (E_RNA) where: Base-Base interactions energy: -267.970 where: short stacking energy: -121.214 Base-Backbone interact. energy: -0.041 local terms energy: -122.880928 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -20.599 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -34.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -381.882635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.882635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.882635 (E_RNA) where: Base-Base interactions energy: -261.560 where: short stacking energy: -118.960 Base-Backbone interact. energy: -0.740 local terms energy: -119.582132 where: bonds (distance) C4'-P energy: -18.048 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -21.941 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -37.664 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: 10 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -370.154780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.154780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.154780 (E_RNA) where: Base-Base interactions energy: -264.089 where: short stacking energy: -112.736 Base-Backbone interact. energy: -0.151 local terms energy: -105.914708 where: bonds (distance) C4'-P energy: -16.814 bonds (distance) P-C4' energy: -15.984 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: -34.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -333.396273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.396273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.396273 (E_RNA) where: Base-Base interactions energy: -218.339 where: short stacking energy: -96.724 Base-Backbone interact. energy: -0.182 local terms energy: -114.874786 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -22.230 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -32.619 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: 6, replica: 9 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -337.288337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.288337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.288337 (E_RNA) where: Base-Base interactions energy: -229.659 where: short stacking energy: -103.328 Base-Backbone interact. energy: -0.128 local terms energy: -107.500917 where: bonds (distance) C4'-P energy: -19.858 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -23.684 flat angles P-C4'-P energy: -10.688 tors. eta vs tors. theta energy: -32.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -281.526667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.526667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.526667 (E_RNA) where: Base-Base interactions energy: -181.580 where: short stacking energy: -76.506 Base-Backbone interact. energy: 1.112 local terms energy: -101.058379 where: bonds (distance) C4'-P energy: -23.301 bonds (distance) P-C4' energy: -19.174 flat angles C4'-P-C4' energy: -22.469 flat angles P-C4'-P energy: -15.603 tors. eta vs tors. theta energy: -20.511 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: 8, replica: 1 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -116.349257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.349257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.349257 (E_RNA) where: Base-Base interactions energy: -39.282 where: short stacking energy: -28.964 Base-Backbone interact. energy: -0.606 local terms energy: -76.461407 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -18.004 flat angles C4'-P-C4' energy: -17.250 flat angles P-C4'-P energy: -12.479 tors. eta vs tors. theta energy: -3.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -128.848431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.848431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.848431 (E_RNA) where: Base-Base interactions energy: -42.862 where: short stacking energy: -27.213 Base-Backbone interact. energy: -0.522 local terms energy: -85.463578 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -18.532 flat angles P-C4'-P energy: -16.036 tors. eta vs tors. theta energy: -3.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -132.724078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.724078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.724078 (E_RNA) where: Base-Base interactions energy: -73.064 where: short stacking energy: -26.327 Base-Backbone interact. energy: 5.621 local terms energy: -65.280786 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -16.883 flat angles P-C4'-P energy: -9.164 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: 1, replica: 3 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -393.797368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.797368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.797368 (E_RNA) where: Base-Base interactions energy: -273.146 where: short stacking energy: -124.581 Base-Backbone interact. energy: -0.102 local terms energy: -120.549592 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -24.652 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -34.895 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: 2, replica: 7 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -388.224184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.224184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.224184 (E_RNA) where: Base-Base interactions energy: -268.576 where: short stacking energy: -121.074 Base-Backbone interact. energy: -0.005 local terms energy: -119.642803 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -20.303 flat angles C4'-P-C4' energy: -24.517 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: -34.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -380.677316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.677316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.677316 (E_RNA) where: Base-Base interactions energy: -261.605 where: short stacking energy: -109.477 Base-Backbone interact. energy: -0.000 local terms energy: -119.071488 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -18.249 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -32.234 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: 4, replica: 6 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -374.184184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.184184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.184184 (E_RNA) where: Base-Base interactions energy: -251.996 where: short stacking energy: -115.005 Base-Backbone interact. energy: -0.069 local terms energy: -122.118646 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -22.516 flat angles C4'-P-C4' energy: -23.747 flat angles P-C4'-P energy: -17.241 tors. eta vs tors. theta energy: -36.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -322.801445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.801445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.801445 (E_RNA) where: Base-Base interactions energy: -220.160 where: short stacking energy: -95.572 Base-Backbone interact. energy: 0.093 local terms energy: -102.734242 where: bonds (distance) C4'-P energy: -11.811 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -23.916 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -25.343 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: 5 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -331.379971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.379971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.379971 (E_RNA) where: Base-Base interactions energy: -214.736 where: short stacking energy: -100.738 Base-Backbone interact. energy: -0.298 local terms energy: -116.345910 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -23.792 flat angles P-C4'-P energy: -14.239 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: 8 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -265.183585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.183585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.183585 (E_RNA) where: Base-Base interactions energy: -173.560 where: short stacking energy: -86.724 Base-Backbone interact. energy: -0.167 local terms energy: -91.457322 where: bonds (distance) C4'-P energy: -13.860 bonds (distance) P-C4' energy: -18.957 flat angles C4'-P-C4' energy: -21.280 flat angles P-C4'-P energy: -11.589 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: 8, replica: 1 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -114.377898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.377898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.377898 (E_RNA) where: Base-Base interactions energy: -44.235 where: short stacking energy: -34.490 Base-Backbone interact. energy: -0.740 local terms energy: -69.403274 where: bonds (distance) C4'-P energy: -18.081 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -14.956 flat angles P-C4'-P energy: -12.897 tors. eta vs tors. theta energy: 1.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -112.737175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.737175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.737175 (E_RNA) where: Base-Base interactions energy: -42.595 where: short stacking energy: -41.748 Base-Backbone interact. energy: -0.249 local terms energy: -69.892769 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -16.345 flat angles P-C4'-P energy: -8.469 tors. eta vs tors. theta energy: -3.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -114.211601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.211601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.211601 (E_RNA) where: Base-Base interactions energy: -40.225 where: short stacking energy: -37.285 Base-Backbone interact. energy: -0.198 local terms energy: -73.788632 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -18.582 flat angles P-C4'-P energy: -7.910 tors. eta vs tors. theta energy: -6.659 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: 1, replica: 3 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -396.520069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.520069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.520069 (E_RNA) where: Base-Base interactions energy: -262.399 where: short stacking energy: -121.975 Base-Backbone interact. energy: -0.557 local terms energy: -133.564031 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -37.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -386.661325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.661325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.661325 (E_RNA) where: Base-Base interactions energy: -262.447 where: short stacking energy: -115.213 Base-Backbone interact. energy: -0.077 local terms energy: -124.136712 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -21.890 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -35.449 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: 3, replica: 7 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -383.917637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.917637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.917637 (E_RNA) where: Base-Base interactions energy: -260.252 where: short stacking energy: -118.582 Base-Backbone interact. energy: -1.393 local terms energy: -122.272252 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -19.254 flat angles C4'-P-C4' energy: -25.762 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -36.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -385.029303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.029303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.029303 (E_RNA) where: Base-Base interactions energy: -260.885 where: short stacking energy: -113.299 Base-Backbone interact. energy: 0.809 local terms energy: -124.953891 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -19.319 flat angles C4'-P-C4' energy: -22.972 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -37.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -357.680981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.680981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.680981 (E_RNA) where: Base-Base interactions energy: -242.941 where: short stacking energy: -111.520 Base-Backbone interact. energy: -0.220 local terms energy: -114.519862 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -19.594 flat angles C4'-P-C4' energy: -21.394 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -31.560 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: 8 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -285.396118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.396118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.396118 (E_RNA) where: Base-Base interactions energy: -184.424 where: short stacking energy: -85.224 Base-Backbone interact. energy: -0.112 local terms energy: -100.860776 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -20.010 flat angles P-C4'-P energy: -13.765 tors. eta vs tors. theta energy: -24.255 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: 5 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -319.478030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.478030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.478030 (E_RNA) where: Base-Base interactions energy: -220.671 where: short stacking energy: -86.422 Base-Backbone interact. energy: 1.595 local terms energy: -100.401710 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -16.468 flat angles C4'-P-C4' energy: -22.385 flat angles P-C4'-P energy: -13.343 tors. eta vs tors. theta energy: -27.415 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: 2 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -117.704333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.704333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.704333 (E_RNA) where: Base-Base interactions energy: -43.332 where: short stacking energy: -35.768 Base-Backbone interact. energy: -0.300 local terms energy: -74.073034 where: bonds (distance) C4'-P energy: -20.503 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -19.261 flat angles P-C4'-P energy: -10.323 tors. eta vs tors. theta energy: -4.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -109.354104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.354104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.354104 (E_RNA) where: Base-Base interactions energy: -35.417 where: short stacking energy: -28.363 Base-Backbone interact. energy: 0.222 local terms energy: -74.159297 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -20.149 flat angles P-C4'-P energy: -9.631 tors. eta vs tors. theta energy: 0.785 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: 10, replica: 4 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -103.227025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.227025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.227025 (E_RNA) where: Base-Base interactions energy: -55.174 where: short stacking energy: -31.778 Base-Backbone interact. energy: -0.411 local terms energy: -47.641897 where: bonds (distance) C4'-P energy: -10.539 bonds (distance) P-C4' energy: -19.965 flat angles C4'-P-C4' energy: -22.148 flat angles P-C4'-P energy: -4.582 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: 1, replica: 3 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -392.299958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.299958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.299958 (E_RNA) where: Base-Base interactions energy: -269.978 where: short stacking energy: -126.367 Base-Backbone interact. energy: -0.064 local terms energy: -122.258240 where: bonds (distance) C4'-P energy: -19.041 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -22.774 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -34.463 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: 10 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -385.418893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.418893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.418893 (E_RNA) where: Base-Base interactions energy: -258.597 where: short stacking energy: -116.197 Base-Backbone interact. energy: -0.441 local terms energy: -126.381174 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -25.254 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -35.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -388.319029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.319029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.319029 (E_RNA) where: Base-Base interactions energy: -260.162 where: short stacking energy: -120.222 Base-Backbone interact. energy: -0.699 local terms energy: -127.458240 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -26.444 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -34.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -364.614781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.614781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.614781 (E_RNA) where: Base-Base interactions energy: -248.663 where: short stacking energy: -114.015 Base-Backbone interact. energy: -0.137 local terms energy: -115.814358 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -19.632 flat angles C4'-P-C4' energy: -23.980 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -35.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -299.903204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.903204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.903204 (E_RNA) where: Base-Base interactions energy: -194.720 where: short stacking energy: -81.264 Base-Backbone interact. energy: -0.704 local terms energy: -104.479969 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -21.957 flat angles C4'-P-C4' energy: -20.003 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -24.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -351.319073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.319073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.319073 (E_RNA) where: Base-Base interactions energy: -238.441 where: short stacking energy: -107.892 Base-Backbone interact. energy: -0.002 local terms energy: -112.876791 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -18.380 flat angles C4'-P-C4' energy: -24.529 flat angles P-C4'-P energy: -14.037 tors. eta vs tors. theta energy: -30.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -312.688236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.688236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.688236 (E_RNA) where: Base-Base interactions energy: -214.359 where: short stacking energy: -86.164 Base-Backbone interact. energy: -0.200 local terms energy: -98.129377 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -14.802 flat angles C4'-P-C4' energy: -23.801 flat angles P-C4'-P energy: -11.008 tors. eta vs tors. theta energy: -25.664 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: 8, replica: 2 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -130.380182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.380182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.380182 (E_RNA) where: Base-Base interactions energy: -44.122 where: short stacking energy: -43.125 Base-Backbone interact. energy: -0.048 local terms energy: -86.210348 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -18.205 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: -6.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -122.414947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.414947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.414947 (E_RNA) where: Base-Base interactions energy: -47.042 where: short stacking energy: -42.934 Base-Backbone interact. energy: -0.486 local terms energy: -74.886324 where: bonds (distance) C4'-P energy: -16.868 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -24.807 flat angles P-C4'-P energy: -7.381 tors. eta vs tors. theta energy: -6.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -104.232581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.232581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.232581 (E_RNA) where: Base-Base interactions energy: -31.932 where: short stacking energy: -19.015 Base-Backbone interact. energy: -0.448 local terms energy: -71.852782 where: bonds (distance) C4'-P energy: -19.863 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -18.820 flat angles P-C4'-P energy: -12.504 tors. eta vs tors. theta energy: 1.943 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: 3 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -390.504596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.504596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.504596 (E_RNA) where: Base-Base interactions energy: -259.761 where: short stacking energy: -115.347 Base-Backbone interact. energy: -2.033 local terms energy: -128.710550 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -15.222 tors. eta vs tors. theta energy: -35.461 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: 275 Temperature: 0.950000 Total energy: -387.211433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.211433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.211433 (E_RNA) where: Base-Base interactions energy: -256.723 where: short stacking energy: -115.566 Base-Backbone interact. energy: -2.647 local terms energy: -127.842181 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -25.959 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -33.778 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: 10 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -382.446811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.446811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.446811 (E_RNA) where: Base-Base interactions energy: -256.481 where: short stacking energy: -121.629 Base-Backbone interact. energy: -0.006 local terms energy: -125.960262 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -24.029 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -38.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -321.723551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.723551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.723551 (E_RNA) where: Base-Base interactions energy: -206.967 where: short stacking energy: -103.274 Base-Backbone interact. energy: -0.077 local terms energy: -114.680092 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -15.931 flat angles C4'-P-C4' energy: -23.780 flat angles P-C4'-P energy: -16.719 tors. eta vs tors. theta energy: -32.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -359.626377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.626377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.626377 (E_RNA) where: Base-Base interactions energy: -241.527 where: short stacking energy: -105.442 Base-Backbone interact. energy: -0.014 local terms energy: -118.085883 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -24.153 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -33.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -363.500299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.500299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.500299 (E_RNA) where: Base-Base interactions energy: -251.222 where: short stacking energy: -110.491 Base-Backbone interact. energy: 0.101 local terms energy: -112.379318 where: bonds (distance) C4'-P energy: -13.740 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -25.117 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -31.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -282.603220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.603220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.603220 (E_RNA) where: Base-Base interactions energy: -184.291 where: short stacking energy: -83.097 Base-Backbone interact. energy: -1.171 local terms energy: -97.141808 where: bonds (distance) C4'-P energy: -19.947 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -19.575 flat angles P-C4'-P energy: -12.970 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: 4 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -111.578780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.578780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.578780 (E_RNA) where: Base-Base interactions energy: -39.434 where: short stacking energy: -37.514 Base-Backbone interact. energy: -1.784 local terms energy: -70.360420 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -16.333 flat angles P-C4'-P energy: -4.483 tors. eta vs tors. theta energy: -5.723 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: 2 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -128.108156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.108156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.108156 (E_RNA) where: Base-Base interactions energy: -64.374 where: short stacking energy: -47.013 Base-Backbone interact. energy: -0.144 local terms energy: -63.590147 where: bonds (distance) C4'-P energy: -17.345 bonds (distance) P-C4' energy: -16.920 flat angles C4'-P-C4' energy: -9.508 flat angles P-C4'-P energy: -12.983 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: 1 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -105.574674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.574674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.574674 (E_RNA) where: Base-Base interactions energy: -40.010 where: short stacking energy: -27.362 Base-Backbone interact. energy: -0.551 local terms energy: -65.013032 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -16.242 flat angles C4'-P-C4' energy: -10.723 flat angles P-C4'-P energy: -13.127 tors. eta vs tors. theta energy: -3.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -395.644305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.644305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.644305 (E_RNA) where: Base-Base interactions energy: -267.947 where: short stacking energy: -120.851 Base-Backbone interact. energy: -0.211 local terms energy: -127.486225 where: bonds (distance) C4'-P energy: -18.835 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -39.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -393.326913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.326913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.326913 (E_RNA) where: Base-Base interactions energy: -267.056 where: short stacking energy: -122.515 Base-Backbone interact. energy: -0.583 local terms energy: -125.687753 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -22.291 flat angles C4'-P-C4' energy: -25.288 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -40.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -377.333004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.333004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.333004 (E_RNA) where: Base-Base interactions energy: -258.211 where: short stacking energy: -115.922 Base-Backbone interact. energy: -0.029 local terms energy: -119.092140 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -25.663 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -34.601 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: 276 Temperature: 1.050000 Total energy: -318.073563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.073563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.073563 (E_RNA) where: Base-Base interactions energy: -208.979 where: short stacking energy: -95.750 Base-Backbone interact. energy: -0.095 local terms energy: -108.999714 where: bonds (distance) C4'-P energy: -19.270 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -23.217 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -27.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -361.901292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.901292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.901292 (E_RNA) where: Base-Base interactions energy: -245.541 where: short stacking energy: -105.466 Base-Backbone interact. energy: -0.233 local terms energy: -116.126801 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -25.002 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -30.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -356.244362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.244362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.244362 (E_RNA) where: Base-Base interactions energy: -245.983 where: short stacking energy: -116.379 Base-Backbone interact. energy: -0.096 local terms energy: -110.165805 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -16.574 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: -32.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -284.944569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.944569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.944569 (E_RNA) where: Base-Base interactions energy: -195.988 where: short stacking energy: -81.010 Base-Backbone interact. energy: -0.275 local terms energy: -88.682429 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -17.454 flat angles C4'-P-C4' energy: -16.657 flat angles P-C4'-P energy: -15.576 tors. eta vs tors. theta energy: -18.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -117.823347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.823347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.823347 (E_RNA) where: Base-Base interactions energy: -42.667 where: short stacking energy: -38.129 Base-Backbone interact. energy: -0.162 local terms energy: -74.993888 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -18.475 flat angles C4'-P-C4' energy: -22.710 flat angles P-C4'-P energy: -7.507 tors. eta vs tors. theta energy: -5.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -113.235901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.235901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.235901 (E_RNA) where: Base-Base interactions energy: -45.947 where: short stacking energy: -43.090 Base-Backbone interact. energy: -0.086 local terms energy: -67.203034 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -20.645 flat angles C4'-P-C4' energy: -12.826 flat angles P-C4'-P energy: -11.836 tors. eta vs tors. theta energy: -0.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -110.982624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.982624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.982624 (E_RNA) where: Base-Base interactions energy: -32.995 where: short stacking energy: -32.995 Base-Backbone interact. energy: -0.241 local terms energy: -77.746347 where: bonds (distance) C4'-P energy: -18.731 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -20.524 flat angles P-C4'-P energy: -12.006 tors. eta vs tors. theta energy: -4.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -390.581890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.581890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.581890 (E_RNA) where: Base-Base interactions energy: -263.893 where: short stacking energy: -123.530 Base-Backbone interact. energy: -0.016 local terms energy: -126.673074 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -35.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -392.666105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.666105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.666105 (E_RNA) where: Base-Base interactions energy: -263.675 where: short stacking energy: -127.763 Base-Backbone interact. energy: -0.156 local terms energy: -128.834382 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -24.075 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -36.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -380.836515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.836515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.836515 (E_RNA) where: Base-Base interactions energy: -252.845 where: short stacking energy: -117.076 Base-Backbone interact. energy: -0.742 local terms energy: -127.249294 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -27.580 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -37.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -367.663615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.663615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.663615 (E_RNA) where: Base-Base interactions energy: -248.954 where: short stacking energy: -111.142 Base-Backbone interact. energy: -0.854 local terms energy: -117.855247 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -26.277 flat angles P-C4'-P energy: -17.222 tors. eta vs tors. theta energy: -30.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -316.245385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.245385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.245385 (E_RNA) where: Base-Base interactions energy: -200.464 where: short stacking energy: -79.280 Base-Backbone interact. energy: -2.402 local terms energy: -113.379116 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -24.567 flat angles P-C4'-P energy: -17.301 tors. eta vs tors. theta energy: -24.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -346.606863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.606863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.606863 (E_RNA) where: Base-Base interactions energy: -236.245 where: short stacking energy: -107.691 Base-Backbone interact. energy: -0.123 local terms energy: -110.238619 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -17.625 flat angles C4'-P-C4' energy: -20.781 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -33.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -253.136452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.136452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.136452 (E_RNA) where: Base-Base interactions energy: -153.848 where: short stacking energy: -74.663 Base-Backbone interact. energy: -0.547 local terms energy: -98.741339 where: bonds (distance) C4'-P energy: -17.048 bonds (distance) P-C4' energy: -20.074 flat angles C4'-P-C4' energy: -23.480 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -22.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -116.034821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.034821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.034821 (E_RNA) where: Base-Base interactions energy: -46.757 where: short stacking energy: -23.753 Base-Backbone interact. energy: 1.244 local terms energy: -70.521642 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -19.357 flat angles C4'-P-C4' energy: -17.628 flat angles P-C4'-P energy: -12.380 tors. eta vs tors. theta energy: 1.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -120.300372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.300372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.300372 (E_RNA) where: Base-Base interactions energy: -58.004 where: short stacking energy: -50.891 Base-Backbone interact. energy: -0.437 local terms energy: -61.860018 where: bonds (distance) C4'-P energy: -4.274 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -13.032 flat angles P-C4'-P energy: -12.667 tors. eta vs tors. theta energy: -8.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -105.250133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.250133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.250133 (E_RNA) where: Base-Base interactions energy: -39.670 where: short stacking energy: -34.837 Base-Backbone interact. energy: -0.186 local terms energy: -65.394431 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -16.674 flat angles P-C4'-P energy: -7.312 tors. eta vs tors. theta energy: -1.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -393.363500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.363500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.363500 (E_RNA) where: Base-Base interactions energy: -266.531 where: short stacking energy: -118.925 Base-Backbone interact. energy: -0.159 local terms energy: -126.673407 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -18.974 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -36.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -389.205351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.205351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.205351 (E_RNA) where: Base-Base interactions energy: -268.441 where: short stacking energy: -119.428 Base-Backbone interact. energy: 0.140 local terms energy: -120.904706 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -16.380 flat angles C4'-P-C4' energy: -25.214 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -35.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -365.155113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.155113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.155113 (E_RNA) where: Base-Base interactions energy: -250.757 where: short stacking energy: -109.560 Base-Backbone interact. energy: -0.003 local terms energy: -114.395233 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -24.295 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -33.818 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: 4, replica: 3 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -387.157464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.157464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.157464 (E_RNA) where: Base-Base interactions energy: -266.058 where: short stacking energy: -120.523 Base-Backbone interact. energy: -0.002 local terms energy: -121.097160 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -26.373 flat angles P-C4'-P energy: -14.439 tors. eta vs tors. theta energy: -33.638 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: 7 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -360.320118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.320118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.320118 (E_RNA) where: Base-Base interactions energy: -237.274 where: short stacking energy: -104.257 Base-Backbone interact. energy: -0.831 local terms energy: -122.215028 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -31.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -296.727798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.727798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.727798 (E_RNA) where: Base-Base interactions energy: -192.413 where: short stacking energy: -80.380 Base-Backbone interact. energy: -0.763 local terms energy: -103.551662 where: bonds (distance) C4'-P energy: -18.307 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -22.545 flat angles P-C4'-P energy: -17.386 tors. eta vs tors. theta energy: -23.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -206.144539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.144539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.144539 (E_RNA) where: Base-Base interactions energy: -126.162 where: short stacking energy: -56.916 Base-Backbone interact. energy: -1.577 local terms energy: -78.405740 where: bonds (distance) C4'-P energy: -18.674 bonds (distance) P-C4' energy: -20.409 flat angles C4'-P-C4' energy: -15.222 flat angles P-C4'-P energy: -15.242 tors. eta vs tors. theta energy: -8.859 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: 8, replica: 1 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -120.339211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.339211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.339211 (E_RNA) where: Base-Base interactions energy: -54.532 where: short stacking energy: -23.591 Base-Backbone interact. energy: -0.425 local terms energy: -65.381655 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -15.928 flat angles P-C4'-P energy: -11.457 tors. eta vs tors. theta energy: 4.419 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: 9, replica: 2 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -114.233670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.233670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.233670 (E_RNA) where: Base-Base interactions energy: -54.846 where: short stacking energy: -28.377 Base-Backbone interact. energy: -0.275 local terms energy: -59.112607 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -18.116 flat angles C4'-P-C4' energy: -13.486 flat angles P-C4'-P energy: -8.584 tors. eta vs tors. theta energy: 1.383 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: 10, replica: 4 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -103.990488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.990488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.990488 (E_RNA) where: Base-Base interactions energy: -32.965 where: short stacking energy: -23.411 Base-Backbone interact. energy: -0.121 local terms energy: -70.905031 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -14.315 flat angles C4'-P-C4' energy: -23.700 flat angles P-C4'-P energy: -14.109 tors. eta vs tors. theta energy: 2.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -387.082881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.082881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.082881 (E_RNA) where: Base-Base interactions energy: -264.481 where: short stacking energy: -117.305 Base-Backbone interact. energy: -2.098 local terms energy: -120.503420 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -23.424 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -37.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -372.657969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.657969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.657969 (E_RNA) where: Base-Base interactions energy: -250.073 where: short stacking energy: -112.164 Base-Backbone interact. energy: -0.051 local terms energy: -122.533297 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -23.924 flat angles P-C4'-P energy: -18.318 tors. eta vs tors. theta energy: -34.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -376.780594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.780594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.780594 (E_RNA) where: Base-Base interactions energy: -257.674 where: short stacking energy: -117.357 Base-Backbone interact. energy: -0.456 local terms energy: -118.650734 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -18.945 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -16.236 tors. eta vs tors. theta energy: -38.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -376.599814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.599814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.599814 (E_RNA) where: Base-Base interactions energy: -250.612 where: short stacking energy: -109.478 Base-Backbone interact. energy: -0.036 local terms energy: -125.951426 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -25.356 flat angles P-C4'-P energy: -16.293 tors. eta vs tors. theta energy: -35.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -358.854218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.854218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.854218 (E_RNA) where: Base-Base interactions energy: -236.039 where: short stacking energy: -102.197 Base-Backbone interact. energy: -0.017 local terms energy: -122.798244 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -25.178 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -32.567 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: 8 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -300.377663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.377663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.377663 (E_RNA) where: Base-Base interactions energy: -197.710 where: short stacking energy: -86.587 Base-Backbone interact. energy: -0.644 local terms energy: -102.023326 where: bonds (distance) C4'-P energy: -16.765 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -22.025 flat angles P-C4'-P energy: -15.890 tors. eta vs tors. theta energy: -24.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -208.298021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.298021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.298021 (E_RNA) where: Base-Base interactions energy: -117.745 where: short stacking energy: -56.362 Base-Backbone interact. energy: -0.556 local terms energy: -89.996553 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -19.929 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -7.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -130.012116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.012116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.012116 (E_RNA) where: Base-Base interactions energy: -64.273 where: short stacking energy: -41.055 Base-Backbone interact. energy: 0.675 local terms energy: -66.413768 where: bonds (distance) C4'-P energy: -16.447 bonds (distance) P-C4' energy: -20.747 flat angles C4'-P-C4' energy: -18.901 flat angles P-C4'-P energy: -13.016 tors. eta vs tors. theta energy: 2.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -123.348702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.348702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.348702 (E_RNA) where: Base-Base interactions energy: -60.918 where: short stacking energy: -49.480 Base-Backbone interact. energy: 1.419 local terms energy: -63.849702 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -16.288 flat angles C4'-P-C4' energy: -14.364 flat angles P-C4'-P energy: -11.173 tors. eta vs tors. theta energy: -2.682 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: 4 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -102.400677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.400677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.400677 (E_RNA) where: Base-Base interactions energy: -31.222 where: short stacking energy: -24.412 Base-Backbone interact. energy: 0.882 local terms energy: -72.060334 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -19.463 flat angles P-C4'-P energy: -9.736 tors. eta vs tors. theta energy: 1.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -394.813957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.813957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.813957 (E_RNA) where: Base-Base interactions energy: -266.662 where: short stacking energy: -120.445 Base-Backbone interact. energy: -0.248 local terms energy: -127.903540 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -34.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -375.430206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.430206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.430206 (E_RNA) where: Base-Base interactions energy: -245.323 where: short stacking energy: -112.444 Base-Backbone interact. energy: -0.043 local terms energy: -130.063456 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -25.872 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -33.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -381.288674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.288674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.288674 (E_RNA) where: Base-Base interactions energy: -261.360 where: short stacking energy: -113.478 Base-Backbone interact. energy: -0.231 local terms energy: -119.698023 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -23.331 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -32.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -375.517449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.517449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.517449 (E_RNA) where: Base-Base interactions energy: -253.082 where: short stacking energy: -111.278 Base-Backbone interact. energy: -0.095 local terms energy: -122.340032 where: bonds (distance) C4'-P energy: -16.108 bonds (distance) P-C4' energy: -22.326 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -35.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -334.738403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.738403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.738403 (E_RNA) where: Base-Base interactions energy: -224.310 where: short stacking energy: -93.192 Base-Backbone interact. energy: -0.508 local terms energy: -109.920601 where: bonds (distance) C4'-P energy: -17.147 bonds (distance) P-C4' energy: -21.156 flat angles C4'-P-C4' energy: -22.146 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -30.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -311.021497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.021497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.021497 (E_RNA) where: Base-Base interactions energy: -199.046 where: short stacking energy: -86.843 Base-Backbone interact. energy: -0.111 local terms energy: -111.864673 where: bonds (distance) C4'-P energy: -19.645 bonds (distance) P-C4' energy: -24.491 flat angles C4'-P-C4' energy: -20.395 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -29.421 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: 5 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -188.766998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.766998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.766998 (E_RNA) where: Base-Base interactions energy: -109.059 where: short stacking energy: -51.322 Base-Backbone interact. energy: -0.879 local terms energy: -78.829003 where: bonds (distance) C4'-P energy: -17.456 bonds (distance) P-C4' energy: -19.791 flat angles C4'-P-C4' energy: -26.429 flat angles P-C4'-P energy: -13.220 tors. eta vs tors. theta energy: -1.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -126.622399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.622399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.622399 (E_RNA) where: Base-Base interactions energy: -48.280 where: short stacking energy: -43.299 Base-Backbone interact. energy: -0.337 local terms energy: -78.004864 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -19.854 flat angles P-C4'-P energy: -13.240 tors. eta vs tors. theta energy: -5.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -116.099446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.099446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.099446 (E_RNA) where: Base-Base interactions energy: -47.195 where: short stacking energy: -42.552 Base-Backbone interact. energy: -0.284 local terms energy: -68.620479 where: bonds (distance) C4'-P energy: -10.814 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -17.410 flat angles P-C4'-P energy: -9.252 tors. eta vs tors. theta energy: -5.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -114.133132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.133132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.133132 (E_RNA) where: Base-Base interactions energy: -36.187 where: short stacking energy: -34.883 Base-Backbone interact. energy: -0.484 local terms energy: -77.461741 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -18.774 flat angles P-C4'-P energy: -12.765 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: 10 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -395.508234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.508234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.508234 (E_RNA) where: Base-Base interactions energy: -266.106 where: short stacking energy: -120.342 Base-Backbone interact. energy: -0.037 local terms energy: -129.364604 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -27.385 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -38.717 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: 3 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -374.584976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.584976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.584976 (E_RNA) where: Base-Base interactions energy: -253.565 where: short stacking energy: -117.493 Base-Backbone interact. energy: -0.017 local terms energy: -121.002964 where: bonds (distance) C4'-P energy: -16.277 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -26.720 flat angles P-C4'-P energy: -17.721 tors. eta vs tors. theta energy: -34.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -381.669331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.669331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.669331 (E_RNA) where: Base-Base interactions energy: -255.322 where: short stacking energy: -118.102 Base-Backbone interact. energy: -0.709 local terms energy: -125.638996 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -24.916 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -34.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -363.934716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.934716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.934716 (E_RNA) where: Base-Base interactions energy: -247.419 where: short stacking energy: -112.742 Base-Backbone interact. energy: -1.235 local terms energy: -115.281668 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -16.977 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -13.938 tors. eta vs tors. theta energy: -31.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -361.297632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.297632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.297632 (E_RNA) where: Base-Base interactions energy: -247.806 where: short stacking energy: -116.588 Base-Backbone interact. energy: -0.049 local terms energy: -113.443239 where: bonds (distance) C4'-P energy: -18.720 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -23.920 flat angles P-C4'-P energy: -13.802 tors. eta vs tors. theta energy: -35.462 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: 281 Temperature: 1.150000 Total energy: -296.006035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.006035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.006035 (E_RNA) where: Base-Base interactions energy: -194.176 where: short stacking energy: -77.407 Base-Backbone interact. energy: -0.197 local terms energy: -101.632633 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -15.653 flat angles P-C4'-P energy: -14.701 tors. eta vs tors. theta energy: -23.983 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: 281 Temperature: 1.200000 Total energy: -215.814416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.814416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.814416 (E_RNA) where: Base-Base interactions energy: -137.974 where: short stacking energy: -62.524 Base-Backbone interact. energy: -0.846 local terms energy: -76.994434 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -12.462 flat angles P-C4'-P energy: -8.428 tors. eta vs tors. theta energy: -9.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -138.171082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.171082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.171082 (E_RNA) where: Base-Base interactions energy: -59.319 where: short stacking energy: -50.497 Base-Backbone interact. energy: -0.115 local terms energy: -78.737538 where: bonds (distance) C4'-P energy: -18.720 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -18.450 flat angles P-C4'-P energy: -11.330 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: 9, replica: 4 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -122.907206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.907206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.907206 (E_RNA) where: Base-Base interactions energy: -45.558 where: short stacking energy: -44.001 Base-Backbone interact. energy: -0.240 local terms energy: -77.108739 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -18.035 flat angles P-C4'-P energy: -12.182 tors. eta vs tors. theta energy: -6.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -113.894917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.894917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.894917 (E_RNA) where: Base-Base interactions energy: -41.838 where: short stacking energy: -33.056 Base-Backbone interact. energy: -0.209 local terms energy: -71.847916 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -21.260 flat angles C4'-P-C4' energy: -12.295 flat angles P-C4'-P energy: -8.385 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: 1, replica: 10 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -391.943405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.943405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.943405 (E_RNA) where: Base-Base interactions energy: -263.713 where: short stacking energy: -123.923 Base-Backbone interact. energy: -1.425 local terms energy: -126.805133 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -23.925 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -38.366 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: 2, replica: 3 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -386.027551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.027551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.027551 (E_RNA) where: Base-Base interactions energy: -263.801 where: short stacking energy: -115.146 Base-Backbone interact. energy: -0.577 local terms energy: -121.649366 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -21.444 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -15.587 tors. eta vs tors. theta energy: -36.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -386.215371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.215371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.215371 (E_RNA) where: Base-Base interactions energy: -265.894 where: short stacking energy: -122.903 Base-Backbone interact. energy: 2.897 local terms energy: -123.218187 where: bonds (distance) C4'-P energy: -13.528 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -38.690 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: 4, replica: 7 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -373.901295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.901295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.901295 (E_RNA) where: Base-Base interactions energy: -253.739 where: short stacking energy: -112.946 Base-Backbone interact. energy: -0.013 local terms energy: -120.149499 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -19.613 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -33.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -308.143331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.143331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.143331 (E_RNA) where: Base-Base interactions energy: -216.141 where: short stacking energy: -80.280 Base-Backbone interact. energy: -0.233 local terms energy: -91.769560 where: bonds (distance) C4'-P energy: -14.517 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -17.019 flat angles P-C4'-P energy: -14.935 tors. eta vs tors. theta energy: -23.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -347.261513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.261513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.261513 (E_RNA) where: Base-Base interactions energy: -236.914 where: short stacking energy: -107.004 Base-Backbone interact. energy: -0.070 local terms energy: -110.276845 where: bonds (distance) C4'-P energy: -15.697 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -13.754 tors. eta vs tors. theta energy: -31.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -219.853427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.853427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.853427 (E_RNA) where: Base-Base interactions energy: -131.036 where: short stacking energy: -76.992 Base-Backbone interact. energy: -0.559 local terms energy: -88.259302 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -17.529 flat angles C4'-P-C4' energy: -24.184 flat angles P-C4'-P energy: -12.118 tors. eta vs tors. theta energy: -12.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -140.023541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.023541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.023541 (E_RNA) where: Base-Base interactions energy: -76.581 where: short stacking energy: -41.968 Base-Backbone interact. energy: -0.570 local terms energy: -62.872233 where: bonds (distance) C4'-P energy: -13.593 bonds (distance) P-C4' energy: -18.807 flat angles C4'-P-C4' energy: -18.236 flat angles P-C4'-P energy: -11.166 tors. eta vs tors. theta energy: -1.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -119.263257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.263257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.263257 (E_RNA) where: Base-Base interactions energy: -47.678 where: short stacking energy: -41.683 Base-Backbone interact. energy: -0.165 local terms energy: -71.420438 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -17.325 flat angles C4'-P-C4' energy: -12.699 flat angles P-C4'-P energy: -8.635 tors. eta vs tors. theta energy: -12.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -124.222149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.222149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.222149 (E_RNA) where: Base-Base interactions energy: -47.077 where: short stacking energy: -41.550 Base-Backbone interact. energy: -0.373 local terms energy: -76.773039 where: bonds (distance) C4'-P energy: -15.532 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -22.826 flat angles P-C4'-P energy: -10.474 tors. eta vs tors. theta energy: -5.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -390.542233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.542233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.542233 (E_RNA) where: Base-Base interactions energy: -268.960 where: short stacking energy: -116.252 Base-Backbone interact. energy: -0.054 local terms energy: -121.528850 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -25.105 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -33.835 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: 2, replica: 3 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -389.943268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.943268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.943268 (E_RNA) where: Base-Base interactions energy: -262.862 where: short stacking energy: -118.289 Base-Backbone interact. energy: -0.001 local terms energy: -127.080307 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -25.115 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -38.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -383.958170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.958170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.958170 (E_RNA) where: Base-Base interactions energy: -255.265 where: short stacking energy: -119.506 Base-Backbone interact. energy: -0.014 local terms energy: -128.678690 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -22.484 flat angles C4'-P-C4' energy: -24.536 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -39.989 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: 4, replica: 7 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -379.800074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.800074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.800074 (E_RNA) where: Base-Base interactions energy: -255.699 where: short stacking energy: -114.073 Base-Backbone interact. energy: -0.003 local terms energy: -124.097429 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -25.508 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -38.231 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: 5, replica: 8 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -315.656610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.656610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.656610 (E_RNA) where: Base-Base interactions energy: -209.713 where: short stacking energy: -80.259 Base-Backbone interact. energy: -0.345 local terms energy: -105.598649 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -19.156 flat angles C4'-P-C4' energy: -20.099 flat angles P-C4'-P energy: -16.137 tors. eta vs tors. theta energy: -24.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -354.178873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.178873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.178873 (E_RNA) where: Base-Base interactions energy: -237.207 where: short stacking energy: -107.665 Base-Backbone interact. energy: -0.132 local terms energy: -116.840103 where: bonds (distance) C4'-P energy: -17.080 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -24.587 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -35.425 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: 7, replica: 5 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -210.070908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.070908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.070908 (E_RNA) where: Base-Base interactions energy: -132.568 where: short stacking energy: -60.932 Base-Backbone interact. energy: -0.208 local terms energy: -77.294879 where: bonds (distance) C4'-P energy: -18.259 bonds (distance) P-C4' energy: -15.372 flat angles C4'-P-C4' energy: -19.611 flat angles P-C4'-P energy: -11.174 tors. eta vs tors. theta energy: -12.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -115.670251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.670251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.670251 (E_RNA) where: Base-Base interactions energy: -51.816 where: short stacking energy: -33.090 Base-Backbone interact. energy: 1.083 local terms energy: -64.936676 where: bonds (distance) C4'-P energy: -17.842 bonds (distance) P-C4' energy: -19.715 flat angles C4'-P-C4' energy: -22.338 flat angles P-C4'-P energy: -7.840 tors. eta vs tors. theta energy: 2.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -127.602592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.602592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.602592 (E_RNA) where: Base-Base interactions energy: -64.240 where: short stacking energy: -30.262 Base-Backbone interact. energy: 1.477 local terms energy: -64.840207 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -20.111 flat angles P-C4'-P energy: -3.808 tors. eta vs tors. theta energy: 3.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -97.019855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.019855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.019855 (E_RNA) where: Base-Base interactions energy: -27.872 where: short stacking energy: -25.201 Base-Backbone interact. energy: -0.900 local terms energy: -68.247410 where: bonds (distance) C4'-P energy: -20.042 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -14.222 flat angles P-C4'-P energy: -10.586 tors. eta vs tors. theta energy: -0.291 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: 1, replica: 3 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -387.772899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.772899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.772899 (E_RNA) where: Base-Base interactions energy: -260.622 where: short stacking energy: -117.736 Base-Backbone interact. energy: -0.055 local terms energy: -127.096547 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -25.031 flat angles P-C4'-P energy: -15.558 tors. eta vs tors. theta energy: -36.197 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: 2, replica: 10 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -381.616442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.616442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.616442 (E_RNA) where: Base-Base interactions energy: -251.486 where: short stacking energy: -113.320 Base-Backbone interact. energy: -0.002 local terms energy: -130.128395 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -17.323 tors. eta vs tors. theta energy: -35.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -384.739754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.739754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.739754 (E_RNA) where: Base-Base interactions energy: -256.479 where: short stacking energy: -113.823 Base-Backbone interact. energy: -0.616 local terms energy: -127.645629 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -24.154 flat angles P-C4'-P energy: -21.070 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: 4, replica: 6 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -371.127701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.127701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.127701 (E_RNA) where: Base-Base interactions energy: -254.382 where: short stacking energy: -115.514 Base-Backbone interact. energy: -0.006 local terms energy: -116.739306 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -19.942 flat angles C4'-P-C4' energy: -25.036 flat angles P-C4'-P energy: -14.783 tors. eta vs tors. theta energy: -37.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -370.894607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.894607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.894607 (E_RNA) where: Base-Base interactions energy: -250.026 where: short stacking energy: -109.626 Base-Backbone interact. energy: -0.382 local terms energy: -120.485622 where: bonds (distance) C4'-P energy: -19.007 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -33.218 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: 6, replica: 8 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -323.372911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.372911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.372911 (E_RNA) where: Base-Base interactions energy: -229.660 where: short stacking energy: -94.946 Base-Backbone interact. energy: -0.158 local terms energy: -93.554879 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -17.003 flat angles C4'-P-C4' energy: -22.127 flat angles P-C4'-P energy: -11.883 tors. eta vs tors. theta energy: -24.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -237.763253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.763253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.763253 (E_RNA) where: Base-Base interactions energy: -154.047 where: short stacking energy: -73.355 Base-Backbone interact. energy: -0.218 local terms energy: -83.497788 where: bonds (distance) C4'-P energy: -12.326 bonds (distance) P-C4' energy: -19.097 flat angles C4'-P-C4' energy: -18.019 flat angles P-C4'-P energy: -11.437 tors. eta vs tors. theta energy: -22.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -138.829605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.829605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.829605 (E_RNA) where: Base-Base interactions energy: -58.186 where: short stacking energy: -51.350 Base-Backbone interact. energy: 3.241 local terms energy: -83.884506 where: bonds (distance) C4'-P energy: -15.822 bonds (distance) P-C4' energy: -19.787 flat angles C4'-P-C4' energy: -23.869 flat angles P-C4'-P energy: -12.564 tors. eta vs tors. theta energy: -11.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -122.422617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.422617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.422617 (E_RNA) where: Base-Base interactions energy: -38.167 where: short stacking energy: -37.696 Base-Backbone interact. energy: -0.132 local terms energy: -84.123785 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -19.777 flat angles P-C4'-P energy: -9.653 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: 10, replica: 1 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -96.807066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.807066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.807066 (E_RNA) where: Base-Base interactions energy: -28.655 where: short stacking energy: -24.585 Base-Backbone interact. energy: 0.912 local terms energy: -69.063522 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -20.901 flat angles C4'-P-C4' energy: -17.382 flat angles P-C4'-P energy: -10.437 tors. eta vs tors. theta energy: 0.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -392.168844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.168844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.168844 (E_RNA) where: Base-Base interactions energy: -267.638 where: short stacking energy: -126.777 Base-Backbone interact. energy: -1.117 local terms energy: -123.413941 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -26.270 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -36.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -386.885233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.885233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.885233 (E_RNA) where: Base-Base interactions energy: -267.857 where: short stacking energy: -121.488 Base-Backbone interact. energy: -0.219 local terms energy: -118.809227 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -20.832 flat angles C4'-P-C4' energy: -26.231 flat angles P-C4'-P energy: -16.176 tors. eta vs tors. theta energy: -34.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -373.561912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.561912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.561912 (E_RNA) where: Base-Base interactions energy: -252.942 where: short stacking energy: -117.032 Base-Backbone interact. energy: 0.971 local terms energy: -121.590888 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -24.161 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -38.443 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: 6 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -375.312176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.312176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.312176 (E_RNA) where: Base-Base interactions energy: -258.184 where: short stacking energy: -114.585 Base-Backbone interact. energy: -0.063 local terms energy: -117.065227 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -18.744 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -34.181 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: 9 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -365.246561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.246561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.246561 (E_RNA) where: Base-Base interactions energy: -250.717 where: short stacking energy: -111.016 Base-Backbone interact. energy: -0.039 local terms energy: -114.490657 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -17.239 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -32.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -323.650398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.650398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.650398 (E_RNA) where: Base-Base interactions energy: -220.263 where: short stacking energy: -85.673 Base-Backbone interact. energy: -0.589 local terms energy: -102.798217 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -21.279 flat angles C4'-P-C4' energy: -18.608 flat angles P-C4'-P energy: -14.431 tors. eta vs tors. theta energy: -27.869 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: 7, replica: 5 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -271.826683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.826683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.826683 (E_RNA) where: Base-Base interactions energy: -174.635 where: short stacking energy: -81.800 Base-Backbone interact. energy: -0.203 local terms energy: -96.988701 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -16.169 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -11.145 tors. eta vs tors. theta energy: -24.433 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: 4 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -111.202811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.202811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.202811 (E_RNA) where: Base-Base interactions energy: -36.484 where: short stacking energy: -32.536 Base-Backbone interact. energy: 0.115 local terms energy: -74.833914 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -25.909 flat angles P-C4'-P energy: -7.454 tors. eta vs tors. theta energy: 0.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -110.434572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.434572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.434572 (E_RNA) where: Base-Base interactions energy: -35.216 where: short stacking energy: -24.091 Base-Backbone interact. energy: -0.416 local terms energy: -74.802538 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -19.649 flat angles P-C4'-P energy: -11.553 tors. eta vs tors. theta energy: 0.645 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: 1 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -110.624811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.624811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.624811 (E_RNA) where: Base-Base interactions energy: -53.390 where: short stacking energy: -39.350 Base-Backbone interact. energy: 0.916 local terms energy: -58.150357 where: bonds (distance) C4'-P energy: -7.834 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -21.257 flat angles P-C4'-P energy: -8.439 tors. eta vs tors. theta energy: 4.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -389.135479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.135479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.135479 (E_RNA) where: Base-Base interactions energy: -265.152 where: short stacking energy: -117.931 Base-Backbone interact. energy: -0.168 local terms energy: -123.815163 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -24.296 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -35.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -388.832948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.832948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.832948 (E_RNA) where: Base-Base interactions energy: -267.490 where: short stacking energy: -121.107 Base-Backbone interact. energy: -0.249 local terms energy: -121.093681 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -23.636 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -33.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -378.956023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.956023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.956023 (E_RNA) where: Base-Base interactions energy: -257.664 where: short stacking energy: -110.233 Base-Backbone interact. energy: -2.512 local terms energy: -118.780000 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -26.067 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -36.100 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: 4, replica: 7 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -368.883427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.883427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.883427 (E_RNA) where: Base-Base interactions energy: -252.020 where: short stacking energy: -109.262 Base-Backbone interact. energy: -0.386 local terms energy: -116.477322 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -21.493 flat angles C4'-P-C4' energy: -24.265 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -32.788 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: 9 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -364.106059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.106059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.106059 (E_RNA) where: Base-Base interactions energy: -247.210 where: short stacking energy: -113.457 Base-Backbone interact. energy: -0.535 local terms energy: -116.361024 where: bonds (distance) C4'-P energy: -21.935 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -19.033 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -35.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -304.494957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.494957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.494957 (E_RNA) where: Base-Base interactions energy: -214.473 where: short stacking energy: -81.113 Base-Backbone interact. energy: -0.958 local terms energy: -89.064575 where: bonds (distance) C4'-P energy: -16.819 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -18.439 flat angles P-C4'-P energy: -6.768 tors. eta vs tors. theta energy: -23.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -261.362044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.362044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.362044 (E_RNA) where: Base-Base interactions energy: -181.337 where: short stacking energy: -66.803 Base-Backbone interact. energy: -0.232 local terms energy: -79.793778 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -18.002 flat angles C4'-P-C4' energy: -12.821 flat angles P-C4'-P energy: -14.971 tors. eta vs tors. theta energy: -12.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -117.253852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.253852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.253852 (E_RNA) where: Base-Base interactions energy: -42.588 where: short stacking energy: -35.886 Base-Backbone interact. energy: -0.349 local terms energy: -74.316501 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -21.150 flat angles C4'-P-C4' energy: -18.672 flat angles P-C4'-P energy: -13.932 tors. eta vs tors. theta energy: 0.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -113.919544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.919544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.919544 (E_RNA) where: Base-Base interactions energy: -37.616 where: short stacking energy: -29.908 Base-Backbone interact. energy: -0.322 local terms energy: -75.980940 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -22.473 flat angles C4'-P-C4' energy: -17.985 flat angles P-C4'-P energy: -9.467 tors. eta vs tors. theta energy: -6.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -111.325058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.325058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.325058 (E_RNA) where: Base-Base interactions energy: -35.352 where: short stacking energy: -35.352 Base-Backbone interact. energy: -0.091 local terms energy: -75.882367 where: bonds (distance) C4'-P energy: -16.418 bonds (distance) P-C4' energy: -20.636 flat angles C4'-P-C4' energy: -21.847 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: -3.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -396.886296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.886296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.886296 (E_RNA) where: Base-Base interactions energy: -265.944 where: short stacking energy: -122.421 Base-Backbone interact. energy: -0.360 local terms energy: -130.582313 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -26.961 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -35.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -387.887362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.887362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.887362 (E_RNA) where: Base-Base interactions energy: -266.657 where: short stacking energy: -122.416 Base-Backbone interact. energy: -0.727 local terms energy: -120.503138 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -21.137 flat angles C4'-P-C4' energy: -21.820 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -36.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -381.491834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.491834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.491834 (E_RNA) where: Base-Base interactions energy: -266.336 where: short stacking energy: -123.847 Base-Backbone interact. energy: 0.465 local terms energy: -115.621717 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -18.846 flat angles C4'-P-C4' energy: -20.027 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -35.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -357.941464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.941464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.941464 (E_RNA) where: Base-Base interactions energy: -241.229 where: short stacking energy: -113.259 Base-Backbone interact. energy: -0.143 local terms energy: -116.569800 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -20.508 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -30.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -356.149749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.149749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.149749 (E_RNA) where: Base-Base interactions energy: -237.318 where: short stacking energy: -108.577 Base-Backbone interact. energy: 0.052 local terms energy: -118.884185 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -19.354 flat angles C4'-P-C4' energy: -26.122 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -35.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -275.874269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.874269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.874269 (E_RNA) where: Base-Base interactions energy: -189.869 where: short stacking energy: -83.561 Base-Backbone interact. energy: -0.307 local terms energy: -85.698617 where: bonds (distance) C4'-P energy: -15.660 bonds (distance) P-C4' energy: -9.307 flat angles C4'-P-C4' energy: -21.204 flat angles P-C4'-P energy: -13.457 tors. eta vs tors. theta energy: -26.071 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: 8 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -306.750739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.750739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.750739 (E_RNA) where: Base-Base interactions energy: -216.786 where: short stacking energy: -89.334 Base-Backbone interact. energy: -0.061 local terms energy: -89.903811 where: bonds (distance) C4'-P energy: -14.346 bonds (distance) P-C4' energy: -17.806 flat angles C4'-P-C4' energy: -21.922 flat angles P-C4'-P energy: -12.648 tors. eta vs tors. theta energy: -23.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -126.890814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.890814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.890814 (E_RNA) where: Base-Base interactions energy: -46.006 where: short stacking energy: -46.006 Base-Backbone interact. energy: -0.946 local terms energy: -79.939096 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -14.389 flat angles C4'-P-C4' energy: -20.443 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -6.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -124.081043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.081043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.081043 (E_RNA) where: Base-Base interactions energy: -56.207 where: short stacking energy: -41.834 Base-Backbone interact. energy: -0.102 local terms energy: -67.771733 where: bonds (distance) C4'-P energy: -11.020 bonds (distance) P-C4' energy: -16.507 flat angles C4'-P-C4' energy: -20.349 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -0.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -114.651739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.651739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.651739 (E_RNA) where: Base-Base interactions energy: -47.050 where: short stacking energy: -38.884 Base-Backbone interact. energy: 4.520 local terms energy: -72.121666 where: bonds (distance) C4'-P energy: -20.263 bonds (distance) P-C4' energy: -18.004 flat angles C4'-P-C4' energy: -19.372 flat angles P-C4'-P energy: -13.180 tors. eta vs tors. theta energy: -1.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -391.262402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.262402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.262402 (E_RNA) where: Base-Base interactions energy: -263.320 where: short stacking energy: -111.544 Base-Backbone interact. energy: -0.821 local terms energy: -127.121208 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -24.810 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -33.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -387.878276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.878276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.878276 (E_RNA) where: Base-Base interactions energy: -262.458 where: short stacking energy: -116.171 Base-Backbone interact. energy: -1.176 local terms energy: -124.244952 where: bonds (distance) C4'-P energy: -21.517 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -26.491 flat angles P-C4'-P energy: -14.462 tors. eta vs tors. theta energy: -38.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -381.286251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.286251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.286251 (E_RNA) where: Base-Base interactions energy: -255.555 where: short stacking energy: -118.603 Base-Backbone interact. energy: -0.329 local terms energy: -125.402329 where: bonds (distance) C4'-P energy: -19.053 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -26.084 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -39.621 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: 4, replica: 9 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -370.794937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.794937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.794937 (E_RNA) where: Base-Base interactions energy: -256.126 where: short stacking energy: -117.074 Base-Backbone interact. energy: -0.284 local terms energy: -114.384555 where: bonds (distance) C4'-P energy: -15.067 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -14.863 tors. eta vs tors. theta energy: -37.679 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: 7 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -358.450110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.450110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.450110 (E_RNA) where: Base-Base interactions energy: -245.977 where: short stacking energy: -110.975 Base-Backbone interact. energy: -0.096 local terms energy: -112.376851 where: bonds (distance) C4'-P energy: -18.914 bonds (distance) P-C4' energy: -21.265 flat angles C4'-P-C4' energy: -21.339 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: -34.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -273.806793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.806793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.806793 (E_RNA) where: Base-Base interactions energy: -183.284 where: short stacking energy: -82.737 Base-Backbone interact. energy: 0.696 local terms energy: -91.218829 where: bonds (distance) C4'-P energy: -16.923 bonds (distance) P-C4' energy: -16.401 flat angles C4'-P-C4' energy: -24.120 flat angles P-C4'-P energy: -12.172 tors. eta vs tors. theta energy: -21.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -292.388156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.388156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.388156 (E_RNA) where: Base-Base interactions energy: -204.690 where: short stacking energy: -92.355 Base-Backbone interact. energy: 2.522 local terms energy: -90.219514 where: bonds (distance) C4'-P energy: -13.558 bonds (distance) P-C4' energy: -18.752 flat angles C4'-P-C4' energy: -12.914 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -27.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -122.558696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.558696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.558696 (E_RNA) where: Base-Base interactions energy: -51.084 where: short stacking energy: -43.708 Base-Backbone interact. energy: 1.076 local terms energy: -72.550828 where: bonds (distance) C4'-P energy: -17.262 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -17.570 flat angles P-C4'-P energy: -6.723 tors. eta vs tors. theta energy: -7.888 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: 9, replica: 2 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -128.054737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.054737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.054737 (E_RNA) where: Base-Base interactions energy: -50.954 where: short stacking energy: -30.881 Base-Backbone interact. energy: -0.910 local terms energy: -76.191220 where: bonds (distance) C4'-P energy: -16.087 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -14.908 flat angles P-C4'-P energy: -13.170 tors. eta vs tors. theta energy: -5.467 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: 1 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -121.055136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.055136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.055136 (E_RNA) where: Base-Base interactions energy: -36.159 where: short stacking energy: -33.933 Base-Backbone interact. energy: -0.296 local terms energy: -84.600784 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -18.919 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: -6.369 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: 6 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -384.372646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.372646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.372646 (E_RNA) where: Base-Base interactions energy: -265.967 where: short stacking energy: -117.348 Base-Backbone interact. energy: -0.289 local terms energy: -118.116658 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -19.807 flat angles C4'-P-C4' energy: -24.042 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -31.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -378.378423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.378423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.378423 (E_RNA) where: Base-Base interactions energy: -257.596 where: short stacking energy: -121.373 Base-Backbone interact. energy: -0.741 local terms energy: -120.041521 where: bonds (distance) C4'-P energy: -14.728 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -24.386 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -38.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -376.552485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.552485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.552485 (E_RNA) where: Base-Base interactions energy: -253.737 where: short stacking energy: -121.084 Base-Backbone interact. energy: -0.094 local terms energy: -122.721356 where: bonds (distance) C4'-P energy: -17.586 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -23.767 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -37.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -370.417337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.417337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.417337 (E_RNA) where: Base-Base interactions energy: -251.381 where: short stacking energy: -107.893 Base-Backbone interact. energy: 0.725 local terms energy: -119.761027 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -19.141 flat angles C4'-P-C4' energy: -26.055 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: -33.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -359.232555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.232555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.232555 (E_RNA) where: Base-Base interactions energy: -249.920 where: short stacking energy: -110.905 Base-Backbone interact. energy: 0.263 local terms energy: -109.574954 where: bonds (distance) C4'-P energy: -16.216 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -25.526 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -29.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -289.832971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.832971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.832971 (E_RNA) where: Base-Base interactions energy: -190.757 where: short stacking energy: -78.207 Base-Backbone interact. energy: -0.380 local terms energy: -98.696083 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -18.792 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -20.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -247.494275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.494275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.494275 (E_RNA) where: Base-Base interactions energy: -157.829 where: short stacking energy: -59.134 Base-Backbone interact. energy: -1.003 local terms energy: -88.661741 where: bonds (distance) C4'-P energy: -20.941 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -18.550 flat angles P-C4'-P energy: -10.581 tors. eta vs tors. theta energy: -14.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -116.876273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.876273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.876273 (E_RNA) where: Base-Base interactions energy: -38.661 where: short stacking energy: -31.365 Base-Backbone interact. energy: -1.564 local terms energy: -76.651287 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -24.406 flat angles C4'-P-C4' energy: -15.603 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: 2.157 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: 9, replica: 4 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -121.695273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.695273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.695273 (E_RNA) where: Base-Base interactions energy: -56.491 where: short stacking energy: -45.181 Base-Backbone interact. energy: -0.376 local terms energy: -64.827934 where: bonds (distance) C4'-P energy: -19.394 bonds (distance) P-C4' energy: -14.748 flat angles C4'-P-C4' energy: -17.655 flat angles P-C4'-P energy: -12.006 tors. eta vs tors. theta energy: -1.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -109.992101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.992101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.992101 (E_RNA) where: Base-Base interactions energy: -42.833 where: short stacking energy: -26.641 Base-Backbone interact. energy: 1.145 local terms energy: -68.304001 where: bonds (distance) C4'-P energy: -12.874 bonds (distance) P-C4' energy: -16.402 flat angles C4'-P-C4' energy: -22.272 flat angles P-C4'-P energy: -14.476 tors. eta vs tors. theta energy: -2.280 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: 1, replica: 10 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -392.641136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.641136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.641136 (E_RNA) where: Base-Base interactions energy: -267.476 where: short stacking energy: -118.197 Base-Backbone interact. energy: -1.053 local terms energy: -124.111605 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -22.588 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -34.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -391.065028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.065028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.065028 (E_RNA) where: Base-Base interactions energy: -263.137 where: short stacking energy: -119.108 Base-Backbone interact. energy: -0.312 local terms energy: -127.615963 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -36.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -388.464364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.464364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.464364 (E_RNA) where: Base-Base interactions energy: -264.247 where: short stacking energy: -117.810 Base-Backbone interact. energy: -0.132 local terms energy: -124.085197 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -20.057 flat angles C4'-P-C4' energy: -24.117 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -38.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -373.027770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.027770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.027770 (E_RNA) where: Base-Base interactions energy: -255.025 where: short stacking energy: -113.004 Base-Backbone interact. energy: -0.002 local terms energy: -118.000513 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -15.418 tors. eta vs tors. theta energy: -35.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -310.031532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.031532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.031532 (E_RNA) where: Base-Base interactions energy: -189.700 where: short stacking energy: -88.691 Base-Backbone interact. energy: -0.235 local terms energy: -120.096047 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -27.249 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -29.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -355.516507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.516507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.516507 (E_RNA) where: Base-Base interactions energy: -247.551 where: short stacking energy: -107.966 Base-Backbone interact. energy: -0.209 local terms energy: -107.756778 where: bonds (distance) C4'-P energy: -16.998 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -22.944 flat angles P-C4'-P energy: -16.489 tors. eta vs tors. theta energy: -31.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -224.791761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.791761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.791761 (E_RNA) where: Base-Base interactions energy: -145.470 where: short stacking energy: -54.404 Base-Backbone interact. energy: 0.943 local terms energy: -80.264627 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -12.269 flat angles P-C4'-P energy: -13.291 tors. eta vs tors. theta energy: -8.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -109.166610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.166610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.166610 (E_RNA) where: Base-Base interactions energy: -31.681 where: short stacking energy: -31.139 Base-Backbone interact. energy: -0.153 local terms energy: -77.332327 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -19.705 flat angles C4'-P-C4' energy: -17.038 flat angles P-C4'-P energy: -15.522 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: 9, replica: 1 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -123.083765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.083765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.083765 (E_RNA) where: Base-Base interactions energy: -48.052 where: short stacking energy: -47.293 Base-Backbone interact. energy: 0.252 local terms energy: -75.283907 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -14.547 flat angles P-C4'-P energy: -7.867 tors. eta vs tors. theta energy: -6.884 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: 4 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -108.435140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.435140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.435140 (E_RNA) where: Base-Base interactions energy: -34.885 where: short stacking energy: -34.717 Base-Backbone interact. energy: 0.051 local terms energy: -73.601050 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -12.804 flat angles P-C4'-P energy: -8.939 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: 1, replica: 10 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -395.719775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.719775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.719775 (E_RNA) where: Base-Base interactions energy: -266.225 where: short stacking energy: -121.339 Base-Backbone interact. energy: -0.811 local terms energy: -128.684326 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -24.305 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -37.347 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: 2, replica: 6 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -381.403965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.403965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.403965 (E_RNA) where: Base-Base interactions energy: -257.136 where: short stacking energy: -115.800 Base-Backbone interact. energy: -0.835 local terms energy: -123.433411 where: bonds (distance) C4'-P energy: -19.534 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -24.656 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -35.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -371.140010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.140010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.140010 (E_RNA) where: Base-Base interactions energy: -259.952 where: short stacking energy: -112.795 Base-Backbone interact. energy: 0.552 local terms energy: -111.740096 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -9.994 tors. eta vs tors. theta energy: -33.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -366.747877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.747877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.747877 (E_RNA) where: Base-Base interactions energy: -254.834 where: short stacking energy: -117.084 Base-Backbone interact. energy: -0.014 local terms energy: -111.899745 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -16.799 flat angles C4'-P-C4' energy: -24.088 flat angles P-C4'-P energy: -15.666 tors. eta vs tors. theta energy: -33.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -330.080811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.080811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.080811 (E_RNA) where: Base-Base interactions energy: -230.348 where: short stacking energy: -99.945 Base-Backbone interact. energy: -0.307 local terms energy: -99.426308 where: bonds (distance) C4'-P energy: -16.608 bonds (distance) P-C4' energy: -20.678 flat angles C4'-P-C4' energy: -21.147 flat angles P-C4'-P energy: -13.688 tors. eta vs tors. theta energy: -27.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -354.937045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.937045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.937045 (E_RNA) where: Base-Base interactions energy: -234.427 where: short stacking energy: -106.422 Base-Backbone interact. energy: -0.238 local terms energy: -120.271605 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -22.598 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -35.034 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: 7, replica: 5 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -183.117487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.117487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.117487 (E_RNA) where: Base-Base interactions energy: -90.241 where: short stacking energy: -44.074 Base-Backbone interact. energy: -0.382 local terms energy: -92.494509 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -20.384 flat angles P-C4'-P energy: -16.678 tors. eta vs tors. theta energy: -7.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -117.966283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.966283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.966283 (E_RNA) where: Base-Base interactions energy: -46.694 where: short stacking energy: -32.278 Base-Backbone interact. energy: -1.009 local terms energy: -70.262876 where: bonds (distance) C4'-P energy: -15.750 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -18.509 flat angles P-C4'-P energy: -9.571 tors. eta vs tors. theta energy: -2.649 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: 2 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -118.977732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.977732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.977732 (E_RNA) where: Base-Base interactions energy: -44.798 where: short stacking energy: -44.661 Base-Backbone interact. energy: -0.430 local terms energy: -73.749261 where: bonds (distance) C4'-P energy: -17.881 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -18.417 flat angles P-C4'-P energy: -12.612 tors. eta vs tors. theta energy: -3.681 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: 10, replica: 4 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -118.227008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.227008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.227008 (E_RNA) where: Base-Base interactions energy: -49.607 where: short stacking energy: -48.372 Base-Backbone interact. energy: -0.175 local terms energy: -68.444749 where: bonds (distance) C4'-P energy: -11.122 bonds (distance) P-C4' energy: -17.728 flat angles C4'-P-C4' energy: -17.358 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -5.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -399.310760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.310760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.310760 (E_RNA) where: Base-Base interactions energy: -267.626 where: short stacking energy: -120.488 Base-Backbone interact. energy: -0.532 local terms energy: -131.152216 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -27.122 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -35.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -381.686388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.686388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.686388 (E_RNA) where: Base-Base interactions energy: -258.803 where: short stacking energy: -112.827 Base-Backbone interact. energy: 0.037 local terms energy: -122.921064 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -37.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -380.346992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.346992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.346992 (E_RNA) where: Base-Base interactions energy: -257.638 where: short stacking energy: -114.336 Base-Backbone interact. energy: -0.112 local terms energy: -122.596975 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -23.593 flat angles P-C4'-P energy: -12.456 tors. eta vs tors. theta energy: -36.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -364.698581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.698581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.698581 (E_RNA) where: Base-Base interactions energy: -249.052 where: short stacking energy: -111.062 Base-Backbone interact. energy: -0.480 local terms energy: -115.166696 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -22.906 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -32.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -350.337104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.337104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.337104 (E_RNA) where: Base-Base interactions energy: -239.446 where: short stacking energy: -100.595 Base-Backbone interact. energy: -0.291 local terms energy: -110.600098 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -20.977 flat angles C4'-P-C4' energy: -17.998 flat angles P-C4'-P energy: -13.482 tors. eta vs tors. theta energy: -36.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -335.189856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.189856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.189856 (E_RNA) where: Base-Base interactions energy: -224.859 where: short stacking energy: -91.171 Base-Backbone interact. energy: -0.936 local terms energy: -109.394972 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -24.476 flat angles P-C4'-P energy: -12.832 tors. eta vs tors. theta energy: -29.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -185.429760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.429760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.429760 (E_RNA) where: Base-Base interactions energy: -105.267 where: short stacking energy: -64.734 Base-Backbone interact. energy: -0.204 local terms energy: -79.958450 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -11.606 flat angles P-C4'-P energy: -13.830 tors. eta vs tors. theta energy: -12.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -131.767057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.767057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.767057 (E_RNA) where: Base-Base interactions energy: -69.299 where: short stacking energy: -60.997 Base-Backbone interact. energy: -0.017 local terms energy: -62.450631 where: bonds (distance) C4'-P energy: -13.213 bonds (distance) P-C4' energy: -17.486 flat angles C4'-P-C4' energy: -19.268 flat angles P-C4'-P energy: -6.246 tors. eta vs tors. theta energy: -6.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -123.735570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.735570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.735570 (E_RNA) where: Base-Base interactions energy: -37.417 where: short stacking energy: -35.583 Base-Backbone interact. energy: -0.213 local terms energy: -86.105411 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -18.904 flat angles C4'-P-C4' energy: -22.156 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -8.378 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: 2 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -113.030321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.030321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.030321 (E_RNA) where: Base-Base interactions energy: -40.426 where: short stacking energy: -40.183 Base-Backbone interact. energy: -0.071 local terms energy: -72.534153 where: bonds (distance) C4'-P energy: -17.283 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -16.659 flat angles P-C4'-P energy: -11.865 tors. eta vs tors. theta energy: -4.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -386.776489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.776489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.776489 (E_RNA) where: Base-Base interactions energy: -263.523 where: short stacking energy: -113.825 Base-Backbone interact. energy: -0.475 local terms energy: -122.778308 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -22.472 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -38.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -387.635696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.635696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.635696 (E_RNA) where: Base-Base interactions energy: -260.058 where: short stacking energy: -118.438 Base-Backbone interact. energy: -0.100 local terms energy: -127.477977 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -26.300 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -36.428 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: 3 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -371.742233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.742233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.742233 (E_RNA) where: Base-Base interactions energy: -251.392 where: short stacking energy: -115.128 Base-Backbone interact. energy: -0.089 local terms energy: -120.261137 where: bonds (distance) C4'-P energy: -21.782 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -25.482 flat angles P-C4'-P energy: -16.199 tors. eta vs tors. theta energy: -35.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -352.154632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.154632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.154632 (E_RNA) where: Base-Base interactions energy: -239.219 where: short stacking energy: -103.887 Base-Backbone interact. energy: -0.079 local terms energy: -112.856420 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -21.971 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -27.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -349.453268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.453268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.453268 (E_RNA) where: Base-Base interactions energy: -233.979 where: short stacking energy: -101.333 Base-Backbone interact. energy: -0.310 local terms energy: -115.163891 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -24.846 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -31.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -289.342828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.342828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.342828 (E_RNA) where: Base-Base interactions energy: -189.897 where: short stacking energy: -74.469 Base-Backbone interact. energy: -1.223 local terms energy: -98.222822 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -21.318 flat angles C4'-P-C4' energy: -18.842 flat angles P-C4'-P energy: -16.947 tors. eta vs tors. theta energy: -23.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -199.500692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.500692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.500692 (E_RNA) where: Base-Base interactions energy: -120.240 where: short stacking energy: -58.501 Base-Backbone interact. energy: 0.140 local terms energy: -79.401379 where: bonds (distance) C4'-P energy: -15.710 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -19.544 flat angles P-C4'-P energy: -11.519 tors. eta vs tors. theta energy: -9.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -116.408298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.408298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.408298 (E_RNA) where: Base-Base interactions energy: -37.680 where: short stacking energy: -37.284 Base-Backbone interact. energy: -0.619 local terms energy: -78.109936 where: bonds (distance) C4'-P energy: -17.511 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -16.855 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -6.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -122.617909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.617909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.617909 (E_RNA) where: Base-Base interactions energy: -41.948 where: short stacking energy: -41.948 Base-Backbone interact. energy: -0.169 local terms energy: -80.500234 where: bonds (distance) C4'-P energy: -16.997 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -17.096 flat angles P-C4'-P energy: -12.149 tors. eta vs tors. theta energy: -9.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -106.849481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.849481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.849481 (E_RNA) where: Base-Base interactions energy: -35.083 where: short stacking energy: -26.545 Base-Backbone interact. energy: -0.010 local terms energy: -71.756862 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -18.163 flat angles C4'-P-C4' energy: -18.663 flat angles P-C4'-P energy: -11.522 tors. eta vs tors. theta energy: -0.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -392.587303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.587303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.587303 (E_RNA) where: Base-Base interactions energy: -260.202 where: short stacking energy: -116.307 Base-Backbone interact. energy: -0.853 local terms energy: -131.532750 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -26.690 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -38.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -391.663115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.663115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.663115 (E_RNA) where: Base-Base interactions energy: -269.456 where: short stacking energy: -115.960 Base-Backbone interact. energy: -0.440 local terms energy: -121.766942 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -21.156 flat angles C4'-P-C4' energy: -25.614 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -37.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -384.558532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.558532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.558532 (E_RNA) where: Base-Base interactions energy: -266.206 where: short stacking energy: -123.283 Base-Backbone interact. energy: -0.081 local terms energy: -118.271892 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -9.707 tors. eta vs tors. theta energy: -35.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -365.042358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.042358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.042358 (E_RNA) where: Base-Base interactions energy: -251.245 where: short stacking energy: -105.682 Base-Backbone interact. energy: -0.087 local terms energy: -113.710611 where: bonds (distance) C4'-P energy: -19.511 bonds (distance) P-C4' energy: -20.340 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: -30.966 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: 7 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -351.410098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.410098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.410098 (E_RNA) where: Base-Base interactions energy: -235.617 where: short stacking energy: -105.444 Base-Backbone interact. energy: -0.627 local terms energy: -115.166622 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -21.104 flat angles C4'-P-C4' energy: -24.457 flat angles P-C4'-P energy: -12.082 tors. eta vs tors. theta energy: -33.210 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: 6, replica: 8 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -290.797614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.797614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.797614 (E_RNA) where: Base-Base interactions energy: -194.656 where: short stacking energy: -85.660 Base-Backbone interact. energy: -0.015 local terms energy: -96.127076 where: bonds (distance) C4'-P energy: -19.733 bonds (distance) P-C4' energy: -15.787 flat angles C4'-P-C4' energy: -25.121 flat angles P-C4'-P energy: -13.918 tors. eta vs tors. theta energy: -21.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -198.583517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.583517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.583517 (E_RNA) where: Base-Base interactions energy: -121.494 where: short stacking energy: -50.164 Base-Backbone interact. energy: 0.644 local terms energy: -77.733316 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -18.003 flat angles C4'-P-C4' energy: -20.326 flat angles P-C4'-P energy: -11.312 tors. eta vs tors. theta energy: -7.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -118.126837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.126837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.126837 (E_RNA) where: Base-Base interactions energy: -44.203 where: short stacking energy: -39.167 Base-Backbone interact. energy: -0.840 local terms energy: -73.083512 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -20.655 flat angles C4'-P-C4' energy: -20.548 flat angles P-C4'-P energy: -5.722 tors. eta vs tors. theta energy: -2.011 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: 2 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -114.720439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.720439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.720439 (E_RNA) where: Base-Base interactions energy: -47.825 where: short stacking energy: -39.212 Base-Backbone interact. energy: 0.340 local terms energy: -67.235704 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -21.503 flat angles P-C4'-P energy: -1.607 tors. eta vs tors. theta energy: 0.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -106.645141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.645141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.645141 (E_RNA) where: Base-Base interactions energy: -34.047 where: short stacking energy: -33.806 Base-Backbone interact. energy: -0.217 local terms energy: -72.381402 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -14.154 flat angles P-C4'-P energy: -13.692 tors. eta vs tors. theta energy: -5.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -391.309674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.309674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.309674 (E_RNA) where: Base-Base interactions energy: -271.602 where: short stacking energy: -121.868 Base-Backbone interact. energy: -0.222 local terms energy: -119.485756 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -21.715 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -36.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -385.617402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.617402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.617402 (E_RNA) where: Base-Base interactions energy: -260.664 where: short stacking energy: -110.571 Base-Backbone interact. energy: -0.034 local terms energy: -124.919051 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -25.253 flat angles C4'-P-C4' energy: -21.416 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -34.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -381.882735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.882735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.882735 (E_RNA) where: Base-Base interactions energy: -259.409 where: short stacking energy: -108.507 Base-Backbone interact. energy: -0.295 local terms energy: -122.178732 where: bonds (distance) C4'-P energy: -17.672 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -26.601 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -36.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -378.019825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.019825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.019825 (E_RNA) where: Base-Base interactions energy: -264.614 where: short stacking energy: -111.498 Base-Backbone interact. energy: -0.010 local terms energy: -113.396130 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -23.118 flat angles P-C4'-P energy: -10.596 tors. eta vs tors. theta energy: -38.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -368.011672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.011672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.011672 (E_RNA) where: Base-Base interactions energy: -248.590 where: short stacking energy: -109.549 Base-Backbone interact. energy: -0.304 local terms energy: -119.117392 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -24.492 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -34.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -282.827186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.827186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.827186 (E_RNA) where: Base-Base interactions energy: -190.325 where: short stacking energy: -73.818 Base-Backbone interact. energy: -0.116 local terms energy: -92.386017 where: bonds (distance) C4'-P energy: -12.988 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -18.819 flat angles P-C4'-P energy: -11.576 tors. eta vs tors. theta energy: -25.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -238.516564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.516564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.516564 (E_RNA) where: Base-Base interactions energy: -150.758 where: short stacking energy: -74.551 Base-Backbone interact. energy: 0.355 local terms energy: -88.113404 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -19.130 flat angles C4'-P-C4' energy: -17.483 flat angles P-C4'-P energy: -7.437 tors. eta vs tors. theta energy: -21.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -123.118517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.118517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.118517 (E_RNA) where: Base-Base interactions energy: -45.450 where: short stacking energy: -45.034 Base-Backbone interact. energy: 1.131 local terms energy: -78.800155 where: bonds (distance) C4'-P energy: -18.712 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -20.454 flat angles P-C4'-P energy: -12.580 tors. eta vs tors. theta energy: -1.980 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: 4 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -106.487220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.487220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.487220 (E_RNA) where: Base-Base interactions energy: -45.222 where: short stacking energy: -30.789 Base-Backbone interact. energy: -0.635 local terms energy: -60.630363 where: bonds (distance) C4'-P energy: -17.796 bonds (distance) P-C4' energy: -16.533 flat angles C4'-P-C4' energy: -16.701 flat angles P-C4'-P energy: -8.443 tors. eta vs tors. theta energy: -1.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -113.315185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.315185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.315185 (E_RNA) where: Base-Base interactions energy: -48.944 where: short stacking energy: -46.408 Base-Backbone interact. energy: -0.396 local terms energy: -63.975357 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -21.610 flat angles C4'-P-C4' energy: -12.542 flat angles P-C4'-P energy: -6.296 tors. eta vs tors. theta energy: -0.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -396.379474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.379474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.379474 (E_RNA) where: Base-Base interactions energy: -266.904 where: short stacking energy: -121.136 Base-Backbone interact. energy: -0.720 local terms energy: -128.755731 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -36.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -384.230867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.230867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.230867 (E_RNA) where: Base-Base interactions energy: -261.736 where: short stacking energy: -113.670 Base-Backbone interact. energy: -0.011 local terms energy: -122.483291 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -25.440 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: -34.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -377.984439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.984439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.984439 (E_RNA) where: Base-Base interactions energy: -247.413 where: short stacking energy: -113.406 Base-Backbone interact. energy: -0.304 local terms energy: -130.267349 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -35.033 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: 6 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -376.833387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.833387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.833387 (E_RNA) where: Base-Base interactions energy: -262.273 where: short stacking energy: -114.953 Base-Backbone interact. energy: -0.001 local terms energy: -114.559586 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -19.729 flat angles C4'-P-C4' energy: -19.780 flat angles P-C4'-P energy: -15.809 tors. eta vs tors. theta energy: -35.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -373.781359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.781359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.781359 (E_RNA) where: Base-Base interactions energy: -254.028 where: short stacking energy: -111.263 Base-Backbone interact. energy: -0.642 local terms energy: -119.111705 where: bonds (distance) C4'-P energy: -17.329 bonds (distance) P-C4' energy: -17.719 flat angles C4'-P-C4' energy: -24.935 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -38.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -315.615180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.615180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.615180 (E_RNA) where: Base-Base interactions energy: -201.271 where: short stacking energy: -99.889 Base-Backbone interact. energy: -0.182 local terms energy: -114.162430 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -24.376 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -31.715 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: 2 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -145.048375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.048375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.048375 (E_RNA) where: Base-Base interactions energy: -62.752 where: short stacking energy: -46.850 Base-Backbone interact. energy: -0.262 local terms energy: -82.034440 where: bonds (distance) C4'-P energy: -17.329 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -21.980 flat angles P-C4'-P energy: -11.788 tors. eta vs tors. theta energy: -9.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -213.481797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.481797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.481797 (E_RNA) where: Base-Base interactions energy: -134.363 where: short stacking energy: -55.837 Base-Backbone interact. energy: -0.581 local terms energy: -78.537083 where: bonds (distance) C4'-P energy: -16.104 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -14.988 flat angles P-C4'-P energy: -12.242 tors. eta vs tors. theta energy: -11.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -115.338879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.338879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.338879 (E_RNA) where: Base-Base interactions energy: -36.530 where: short stacking energy: -34.907 Base-Backbone interact. energy: -0.126 local terms energy: -78.682612 where: bonds (distance) C4'-P energy: -18.197 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -21.102 flat angles P-C4'-P energy: -11.122 tors. eta vs tors. theta energy: -6.552 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: 10, replica: 4 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -105.034869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.034869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.034869 (E_RNA) where: Base-Base interactions energy: -31.582 where: short stacking energy: -31.411 Base-Backbone interact. energy: -0.211 local terms energy: -73.241953 where: bonds (distance) C4'-P energy: -16.791 bonds (distance) P-C4' energy: -20.295 flat angles C4'-P-C4' energy: -18.875 flat angles P-C4'-P energy: -13.173 tors. eta vs tors. theta energy: -4.107 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: 9 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -397.494459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.494459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.494459 (E_RNA) where: Base-Base interactions energy: -270.805 where: short stacking energy: -121.666 Base-Backbone interact. energy: 0.460 local terms energy: -127.149210 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -36.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -385.557130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.557130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.557130 (E_RNA) where: Base-Base interactions energy: -257.077 where: short stacking energy: -114.357 Base-Backbone interact. energy: -0.005 local terms energy: -128.475224 where: bonds (distance) C4'-P energy: -19.560 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -35.763 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: 10 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -380.380408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.380408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.380408 (E_RNA) where: Base-Base interactions energy: -273.487 where: short stacking energy: -124.143 Base-Backbone interact. energy: -0.388 local terms energy: -106.505696 where: bonds (distance) C4'-P energy: -10.966 bonds (distance) P-C4' energy: -22.477 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -12.288 tors. eta vs tors. theta energy: -34.045 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: 3 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -370.903661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.903661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.903661 (E_RNA) where: Base-Base interactions energy: -253.950 where: short stacking energy: -108.316 Base-Backbone interact. energy: -0.149 local terms energy: -116.805272 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -17.442 flat angles C4'-P-C4' energy: -23.384 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -33.186 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: 6 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -362.242867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.242867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.242867 (E_RNA) where: Base-Base interactions energy: -256.654 where: short stacking energy: -114.917 Base-Backbone interact. energy: -0.014 local terms energy: -105.574958 where: bonds (distance) C4'-P energy: -16.569 bonds (distance) P-C4' energy: -19.311 flat angles C4'-P-C4' energy: -22.582 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -29.282 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: 8 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -283.944466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.944466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.944466 (E_RNA) where: Base-Base interactions energy: -192.706 where: short stacking energy: -77.654 Base-Backbone interact. energy: -0.306 local terms energy: -90.932133 where: bonds (distance) C4'-P energy: -19.329 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -22.125 flat angles P-C4'-P energy: -11.597 tors. eta vs tors. theta energy: -17.701 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: 2 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -128.657573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.657573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.657573 (E_RNA) where: Base-Base interactions energy: -46.374 where: short stacking energy: -39.780 Base-Backbone interact. energy: -0.158 local terms energy: -82.125898 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -15.652 flat angles P-C4'-P energy: -14.392 tors. eta vs tors. theta energy: -4.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -212.826958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.826958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.826958 (E_RNA) where: Base-Base interactions energy: -120.296 where: short stacking energy: -53.669 Base-Backbone interact. energy: -0.252 local terms energy: -92.278631 where: bonds (distance) C4'-P energy: -21.264 bonds (distance) P-C4' energy: -14.225 flat angles C4'-P-C4' energy: -25.256 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -11.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -108.173560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.173560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.173560 (E_RNA) where: Base-Base interactions energy: -34.261 where: short stacking energy: -34.261 Base-Backbone interact. energy: -0.207 local terms energy: -73.705838 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -18.057 flat angles C4'-P-C4' energy: -18.471 flat angles P-C4'-P energy: -14.303 tors. eta vs tors. theta energy: 0.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -104.547538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.547538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.547538 (E_RNA) where: Base-Base interactions energy: -34.632 where: short stacking energy: -31.397 Base-Backbone interact. energy: -0.363 local terms energy: -69.553383 where: bonds (distance) C4'-P energy: -13.243 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -21.906 flat angles P-C4'-P energy: -11.733 tors. eta vs tors. theta energy: 2.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -390.303919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.303919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.303919 (E_RNA) where: Base-Base interactions energy: -265.768 where: short stacking energy: -113.748 Base-Backbone interact. energy: -0.502 local terms energy: -124.034017 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -23.094 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -36.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -403.597773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.597773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.597773 (E_RNA) where: Base-Base interactions energy: -272.113 where: short stacking energy: -124.169 Base-Backbone interact. energy: -2.468 local terms energy: -129.017014 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -24.998 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -35.426 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: 3, replica: 10 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -378.407108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.407108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.407108 (E_RNA) where: Base-Base interactions energy: -257.816 where: short stacking energy: -116.458 Base-Backbone interact. energy: -1.075 local terms energy: -119.516245 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -23.193 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -33.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -365.970981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.970981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.970981 (E_RNA) where: Base-Base interactions energy: -250.549 where: short stacking energy: -106.537 Base-Backbone interact. energy: -1.760 local terms energy: -113.662022 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -18.191 flat angles C4'-P-C4' energy: -22.627 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: -32.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -362.272289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.272289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.272289 (E_RNA) where: Base-Base interactions energy: -251.948 where: short stacking energy: -114.391 Base-Backbone interact. energy: -0.169 local terms energy: -110.155621 where: bonds (distance) C4'-P energy: -18.953 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -20.440 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -33.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -313.063801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.063801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.063801 (E_RNA) where: Base-Base interactions energy: -197.176 where: short stacking energy: -94.080 Base-Backbone interact. energy: -0.072 local terms energy: -115.815309 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -19.942 flat angles C4'-P-C4' energy: -23.862 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -29.097 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: 7, replica: 5 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -232.724730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.724730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.724730 (E_RNA) where: Base-Base interactions energy: -136.239 where: short stacking energy: -66.568 Base-Backbone interact. energy: -0.172 local terms energy: -96.313870 where: bonds (distance) C4'-P energy: -21.632 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -23.719 flat angles P-C4'-P energy: -15.280 tors. eta vs tors. theta energy: -12.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -136.436498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.436498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.436498 (E_RNA) where: Base-Base interactions energy: -59.267 where: short stacking energy: -50.684 Base-Backbone interact. energy: -0.134 local terms energy: -77.035348 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -16.767 flat angles P-C4'-P energy: -5.489 tors. eta vs tors. theta energy: -6.953 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: 4 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -121.959405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.959405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.959405 (E_RNA) where: Base-Base interactions energy: -52.062 where: short stacking energy: -26.436 Base-Backbone interact. energy: -0.212 local terms energy: -69.685056 where: bonds (distance) C4'-P energy: -17.936 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -17.223 flat angles P-C4'-P energy: -13.085 tors. eta vs tors. theta energy: 3.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -106.146242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.146242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.146242 (E_RNA) where: Base-Base interactions energy: -33.871 where: short stacking energy: -32.248 Base-Backbone interact. energy: -0.238 local terms energy: -72.037887 where: bonds (distance) C4'-P energy: -18.253 bonds (distance) P-C4' energy: -16.954 flat angles C4'-P-C4' energy: -17.177 flat angles P-C4'-P energy: -15.207 tors. eta vs tors. theta energy: -4.447 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: 1, replica: 9 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -391.166303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.166303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.166303 (E_RNA) where: Base-Base interactions energy: -268.026 where: short stacking energy: -126.519 Base-Backbone interact. energy: 0.008 local terms energy: -123.148894 where: bonds (distance) C4'-P energy: -20.382 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -35.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -390.794011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.794011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.794011 (E_RNA) where: Base-Base interactions energy: -263.003 where: short stacking energy: -112.432 Base-Backbone interact. energy: -0.157 local terms energy: -127.634007 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -23.191 flat angles P-C4'-P energy: -19.540 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: 3, replica: 7 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -379.404658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.404658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.404658 (E_RNA) where: Base-Base interactions energy: -263.631 where: short stacking energy: -120.959 Base-Backbone interact. energy: 0.778 local terms energy: -116.551814 where: bonds (distance) C4'-P energy: -19.393 bonds (distance) P-C4' energy: -18.466 flat angles C4'-P-C4' energy: -25.039 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -35.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -380.534871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.534871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.534871 (E_RNA) where: Base-Base interactions energy: -262.980 where: short stacking energy: -117.345 Base-Backbone interact. energy: -0.011 local terms energy: -117.543551 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -22.433 flat angles P-C4'-P energy: -15.700 tors. eta vs tors. theta energy: -37.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -359.870814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.870814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.870814 (E_RNA) where: Base-Base interactions energy: -244.562 where: short stacking energy: -115.515 Base-Backbone interact. energy: -0.051 local terms energy: -115.257411 where: bonds (distance) C4'-P energy: -16.219 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -25.932 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -33.032 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: 5 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -243.095781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.095781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.095781 (E_RNA) where: Base-Base interactions energy: -145.956 where: short stacking energy: -68.576 Base-Backbone interact. energy: -0.206 local terms energy: -96.933622 where: bonds (distance) C4'-P energy: -16.042 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -19.570 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -21.119 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: 8 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -283.344344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.344344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.344344 (E_RNA) where: Base-Base interactions energy: -173.797 where: short stacking energy: -71.015 Base-Backbone interact. energy: -0.801 local terms energy: -108.746459 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -19.171 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -25.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -132.409488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.409488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.409488 (E_RNA) where: Base-Base interactions energy: -62.362 where: short stacking energy: -48.561 Base-Backbone interact. energy: 0.563 local terms energy: -70.609993 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -17.410 flat angles P-C4'-P energy: -7.482 tors. eta vs tors. theta energy: -7.149 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: 2 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -107.887352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.887352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.887352 (E_RNA) where: Base-Base interactions energy: -42.337 where: short stacking energy: -28.026 Base-Backbone interact. energy: 0.271 local terms energy: -65.821582 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -14.243 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -14.114 tors. eta vs tors. theta energy: 0.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -101.327021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.327021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.327021 (E_RNA) where: Base-Base interactions energy: -32.829 where: short stacking energy: -32.829 Base-Backbone interact. energy: -0.324 local terms energy: -68.174039 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -12.584 flat angles P-C4'-P energy: -11.996 tors. eta vs tors. theta energy: 6.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -395.079589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.079589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.079589 (E_RNA) where: Base-Base interactions energy: -269.831 where: short stacking energy: -120.618 Base-Backbone interact. energy: -0.007 local terms energy: -125.242004 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -13.773 tors. eta vs tors. theta energy: -35.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -381.769636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.769636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.769636 (E_RNA) where: Base-Base interactions energy: -263.309 where: short stacking energy: -120.249 Base-Backbone interact. energy: -0.281 local terms energy: -118.179523 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -23.921 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -32.790 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: 6 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -372.864927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.864927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.864927 (E_RNA) where: Base-Base interactions energy: -256.864 where: short stacking energy: -123.252 Base-Backbone interact. energy: -0.549 local terms energy: -115.451963 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -18.613 flat angles C4'-P-C4' energy: -24.680 flat angles P-C4'-P energy: -13.583 tors. eta vs tors. theta energy: -35.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -368.619096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.619096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.619096 (E_RNA) where: Base-Base interactions energy: -255.662 where: short stacking energy: -108.518 Base-Backbone interact. energy: -0.049 local terms energy: -112.908455 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -19.166 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -36.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -353.119183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.119183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.119183 (E_RNA) where: Base-Base interactions energy: -246.204 where: short stacking energy: -103.863 Base-Backbone interact. energy: -0.281 local terms energy: -106.635042 where: bonds (distance) C4'-P energy: -16.618 bonds (distance) P-C4' energy: -14.412 flat angles C4'-P-C4' energy: -22.417 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -35.242 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: 5 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -308.974820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.974820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.974820 (E_RNA) where: Base-Base interactions energy: -201.158 where: short stacking energy: -83.900 Base-Backbone interact. energy: -0.860 local terms energy: -106.956537 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -17.870 flat angles C4'-P-C4' energy: -25.349 flat angles P-C4'-P energy: -15.218 tors. eta vs tors. theta energy: -27.201 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: 300 Temperature: 1.200000 Total energy: -302.547537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.547537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.547537 (E_RNA) where: Base-Base interactions energy: -199.772 where: short stacking energy: -86.817 Base-Backbone interact. energy: -0.652 local terms energy: -102.123218 where: bonds (distance) C4'-P energy: -15.669 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -18.236 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -27.530 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: 8, replica: 4 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -137.749965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.749965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.749965 (E_RNA) where: Base-Base interactions energy: -60.608 where: short stacking energy: -43.734 Base-Backbone interact. energy: 0.636 local terms energy: -77.778181 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -16.885 flat angles P-C4'-P energy: -7.531 tors. eta vs tors. theta energy: -4.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -126.579020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.579020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.579020 (E_RNA) where: Base-Base interactions energy: -48.829 where: short stacking energy: -40.600 Base-Backbone interact. energy: -0.544 local terms energy: -77.206631 where: bonds (distance) C4'-P energy: -14.232 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -21.223 flat angles P-C4'-P energy: -13.714 tors. eta vs tors. theta energy: -7.011 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: 10, replica: 1 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -106.921341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.921341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.921341 (E_RNA) where: Base-Base interactions energy: -37.119 where: short stacking energy: -37.119 Base-Backbone interact. energy: -0.393 local terms energy: -69.409991 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -18.204 flat angles P-C4'-P energy: -8.920 tors. eta vs tors. theta energy: 1.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -388.905782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.905782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.905782 (E_RNA) where: Base-Base interactions energy: -265.163 where: short stacking energy: -117.197 Base-Backbone interact. energy: -0.813 local terms energy: -122.930227 where: bonds (distance) C4'-P energy: -21.571 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -25.517 flat angles P-C4'-P energy: -17.529 tors. eta vs tors. theta energy: -36.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -368.024189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.024189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.024189 (E_RNA) where: Base-Base interactions energy: -253.231 where: short stacking energy: -108.517 Base-Backbone interact. energy: -0.423 local terms energy: -114.370920 where: bonds (distance) C4'-P energy: -17.676 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -24.529 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -32.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -378.855075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.855075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.855075 (E_RNA) where: Base-Base interactions energy: -253.910 where: short stacking energy: -116.747 Base-Backbone interact. energy: -0.048 local terms energy: -124.896749 where: bonds (distance) C4'-P energy: -18.884 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -25.795 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -37.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -374.921423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.921423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.921423 (E_RNA) where: Base-Base interactions energy: -268.302 where: short stacking energy: -127.025 Base-Backbone interact. energy: -0.082 local terms energy: -106.537825 where: bonds (distance) C4'-P energy: -21.558 bonds (distance) P-C4' energy: -19.261 flat angles C4'-P-C4' energy: -22.238 flat angles P-C4'-P energy: -9.317 tors. eta vs tors. theta energy: -34.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -353.559582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.559582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.559582 (E_RNA) where: Base-Base interactions energy: -239.119 where: short stacking energy: -107.912 Base-Backbone interact. energy: 0.488 local terms energy: -114.928064 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -21.059 flat angles P-C4'-P energy: -16.388 tors. eta vs tors. theta energy: -31.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -305.707603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.707603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.707603 (E_RNA) where: Base-Base interactions energy: -209.782 where: short stacking energy: -93.999 Base-Backbone interact. energy: 0.488 local terms energy: -96.413923 where: bonds (distance) C4'-P energy: -17.660 bonds (distance) P-C4' energy: -19.068 flat angles C4'-P-C4' energy: -19.321 flat angles P-C4'-P energy: -12.579 tors. eta vs tors. theta energy: -27.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -308.025448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.025448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.025448 (E_RNA) where: Base-Base interactions energy: -204.111 where: short stacking energy: -87.580 Base-Backbone interact. energy: 1.563 local terms energy: -105.476879 where: bonds (distance) C4'-P energy: -16.827 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -25.677 flat angles P-C4'-P energy: -11.434 tors. eta vs tors. theta energy: -30.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -136.252108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.252108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.252108 (E_RNA) where: Base-Base interactions energy: -68.528 where: short stacking energy: -43.882 Base-Backbone interact. energy: 1.420 local terms energy: -69.144523 where: bonds (distance) C4'-P energy: -14.650 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -16.156 flat angles P-C4'-P energy: -11.575 tors. eta vs tors. theta energy: -3.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -113.733611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.733611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.733611 (E_RNA) where: Base-Base interactions energy: -44.626 where: short stacking energy: -30.667 Base-Backbone interact. energy: -0.626 local terms energy: -68.482024 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -13.010 flat angles P-C4'-P energy: -12.004 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: 10, replica: 1 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -118.245258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.245258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.245258 (E_RNA) where: Base-Base interactions energy: -41.193 where: short stacking energy: -41.193 Base-Backbone interact. energy: -0.352 local terms energy: -76.699794 where: bonds (distance) C4'-P energy: -22.751 bonds (distance) P-C4' energy: -19.102 flat angles C4'-P-C4' energy: -22.341 flat angles P-C4'-P energy: -13.182 tors. eta vs tors. theta energy: 0.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -394.846620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.846620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.846620 (E_RNA) where: Base-Base interactions energy: -270.263 where: short stacking energy: -119.338 Base-Backbone interact. energy: -0.093 local terms energy: -124.489902 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -20.540 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -37.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -374.638109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.638109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.638109 (E_RNA) where: Base-Base interactions energy: -252.833 where: short stacking energy: -115.238 Base-Backbone interact. energy: -0.201 local terms energy: -121.604228 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -26.881 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -36.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -378.833284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.833284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.833284 (E_RNA) where: Base-Base interactions energy: -265.064 where: short stacking energy: -118.109 Base-Backbone interact. energy: -0.295 local terms energy: -113.474281 where: bonds (distance) C4'-P energy: -13.812 bonds (distance) P-C4' energy: -22.258 flat angles C4'-P-C4' energy: -24.111 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -35.629 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: 9 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -361.940202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.940202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.940202 (E_RNA) where: Base-Base interactions energy: -252.967 where: short stacking energy: -108.885 Base-Backbone interact. energy: 0.206 local terms energy: -109.178879 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -22.973 flat angles C4'-P-C4' energy: -23.880 flat angles P-C4'-P energy: -11.767 tors. eta vs tors. theta energy: -30.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -350.215038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.215038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.215038 (E_RNA) where: Base-Base interactions energy: -245.744 where: short stacking energy: -99.155 Base-Backbone interact. energy: -0.196 local terms energy: -104.274735 where: bonds (distance) C4'-P energy: -18.723 bonds (distance) P-C4' energy: -14.991 flat angles C4'-P-C4' energy: -20.961 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -32.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -292.020510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.020510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.020510 (E_RNA) where: Base-Base interactions energy: -196.670 where: short stacking energy: -90.717 Base-Backbone interact. energy: -0.166 local terms energy: -95.184578 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -19.541 flat angles C4'-P-C4' energy: -26.844 flat angles P-C4'-P energy: -3.878 tors. eta vs tors. theta energy: -22.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -281.750396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.750396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.750396 (E_RNA) where: Base-Base interactions energy: -185.792 where: short stacking energy: -75.645 Base-Backbone interact. energy: -0.129 local terms energy: -95.829641 where: bonds (distance) C4'-P energy: -6.730 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -25.636 flat angles P-C4'-P energy: -16.003 tors. eta vs tors. theta energy: -25.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -133.255384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.255384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.255384 (E_RNA) where: Base-Base interactions energy: -59.788 where: short stacking energy: -28.368 Base-Backbone interact. energy: 0.994 local terms energy: -74.460452 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -14.293 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -0.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -135.257626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.257626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.257626 (E_RNA) where: Base-Base interactions energy: -54.315 where: short stacking energy: -43.042 Base-Backbone interact. energy: -0.686 local terms energy: -80.256083 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -15.818 flat angles C4'-P-C4' energy: -23.742 flat angles P-C4'-P energy: -8.098 tors. eta vs tors. theta energy: -7.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -114.884237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.884237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.884237 (E_RNA) where: Base-Base interactions energy: -50.155 where: short stacking energy: -34.205 Base-Backbone interact. energy: 0.640 local terms energy: -65.369090 where: bonds (distance) C4'-P energy: -16.183 bonds (distance) P-C4' energy: -16.339 flat angles C4'-P-C4' energy: -14.714 flat angles P-C4'-P energy: -13.770 tors. eta vs tors. theta energy: -4.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -390.239589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.239589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.239589 (E_RNA) where: Base-Base interactions energy: -263.993 where: short stacking energy: -115.649 Base-Backbone interact. energy: -0.043 local terms energy: -126.203480 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -26.047 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -35.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -385.331442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.331442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.331442 (E_RNA) where: Base-Base interactions energy: -265.606 where: short stacking energy: -121.068 Base-Backbone interact. energy: -0.694 local terms energy: -119.031747 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -23.467 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -36.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -372.460950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.460950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.460950 (E_RNA) where: Base-Base interactions energy: -249.150 where: short stacking energy: -109.867 Base-Backbone interact. energy: -0.008 local terms energy: -123.302981 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -17.346 flat angles C4'-P-C4' energy: -24.726 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -34.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -362.381405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.381405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.381405 (E_RNA) where: Base-Base interactions energy: -247.011 where: short stacking energy: -113.989 Base-Backbone interact. energy: -0.464 local terms energy: -114.907191 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -23.102 flat angles P-C4'-P energy: -13.262 tors. eta vs tors. theta energy: -31.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -362.675494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.675494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.675494 (E_RNA) where: Base-Base interactions energy: -250.047 where: short stacking energy: -111.434 Base-Backbone interact. energy: -0.647 local terms energy: -111.981436 where: bonds (distance) C4'-P energy: -17.296 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -21.375 flat angles P-C4'-P energy: -15.404 tors. eta vs tors. theta energy: -34.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -292.193307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.193307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.193307 (E_RNA) where: Base-Base interactions energy: -191.351 where: short stacking energy: -85.891 Base-Backbone interact. energy: -0.585 local terms energy: -100.257380 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -20.262 flat angles C4'-P-C4' energy: -23.441 flat angles P-C4'-P energy: -8.381 tors. eta vs tors. theta energy: -27.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -285.859737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.859737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.859737 (E_RNA) where: Base-Base interactions energy: -192.241 where: short stacking energy: -85.350 Base-Backbone interact. energy: 0.444 local terms energy: -94.063468 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -20.216 flat angles P-C4'-P energy: -7.624 tors. eta vs tors. theta energy: -19.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -124.988407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.988407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.988407 (E_RNA) where: Base-Base interactions energy: -45.460 where: short stacking energy: -37.143 Base-Backbone interact. energy: -0.422 local terms energy: -79.106855 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -20.682 flat angles C4'-P-C4' energy: -18.600 flat angles P-C4'-P energy: -17.105 tors. eta vs tors. theta energy: -2.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -111.066741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.066741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.066741 (E_RNA) where: Base-Base interactions energy: -41.830 where: short stacking energy: -27.567 Base-Backbone interact. energy: -2.178 local terms energy: -67.059066 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -20.906 flat angles C4'-P-C4' energy: -13.827 flat angles P-C4'-P energy: -14.189 tors. eta vs tors. theta energy: 4.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -113.224205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.224205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.224205 (E_RNA) where: Base-Base interactions energy: -37.242 where: short stacking energy: -37.242 Base-Backbone interact. energy: -0.323 local terms energy: -75.659268 where: bonds (distance) C4'-P energy: -17.213 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -14.163 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -6.554 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: 1, replica: 10 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -385.308695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.308695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.308695 (E_RNA) where: Base-Base interactions energy: -257.240 where: short stacking energy: -117.642 Base-Backbone interact. energy: -0.102 local terms energy: -127.967258 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -22.960 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -33.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -389.867494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.867494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.867494 (E_RNA) where: Base-Base interactions energy: -266.853 where: short stacking energy: -120.080 Base-Backbone interact. energy: -0.005 local terms energy: -123.009151 where: bonds (distance) C4'-P energy: -15.785 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -38.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -376.037349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.037349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.037349 (E_RNA) where: Base-Base interactions energy: -265.188 where: short stacking energy: -119.289 Base-Backbone interact. energy: -0.207 local terms energy: -110.642410 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -18.470 flat angles C4'-P-C4' energy: -25.521 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: -35.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -367.541053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.541053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.541053 (E_RNA) where: Base-Base interactions energy: -248.587 where: short stacking energy: -110.538 Base-Backbone interact. energy: -0.866 local terms energy: -118.087861 where: bonds (distance) C4'-P energy: -18.476 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -24.872 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -34.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -356.882715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.882715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.882715 (E_RNA) where: Base-Base interactions energy: -247.815 where: short stacking energy: -106.769 Base-Backbone interact. energy: -0.003 local terms energy: -109.064574 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -18.795 flat angles C4'-P-C4' energy: -25.683 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -31.200 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: 8 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -279.983592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.983592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.983592 (E_RNA) where: Base-Base interactions energy: -184.294 where: short stacking energy: -61.547 Base-Backbone interact. energy: -0.138 local terms energy: -95.552012 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -19.987 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -19.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -257.676317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.676317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.676317 (E_RNA) where: Base-Base interactions energy: -156.471 where: short stacking energy: -78.533 Base-Backbone interact. energy: -0.811 local terms energy: -100.393922 where: bonds (distance) C4'-P energy: -19.870 bonds (distance) P-C4' energy: -18.207 flat angles C4'-P-C4' energy: -24.030 flat angles P-C4'-P energy: -15.992 tors. eta vs tors. theta energy: -22.295 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: 4 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -121.685528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.685528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.685528 (E_RNA) where: Base-Base interactions energy: -51.338 where: short stacking energy: -41.834 Base-Backbone interact. energy: -0.228 local terms energy: -70.119386 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -11.475 flat angles P-C4'-P energy: -12.895 tors. eta vs tors. theta energy: -1.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -125.057118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.057118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.057118 (E_RNA) where: Base-Base interactions energy: -43.319 where: short stacking energy: -36.572 Base-Backbone interact. energy: 0.081 local terms energy: -81.819202 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -16.003 flat angles C4'-P-C4' energy: -18.133 flat angles P-C4'-P energy: -14.940 tors. eta vs tors. theta energy: -9.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -124.918010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.918010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.918010 (E_RNA) where: Base-Base interactions energy: -57.377 where: short stacking energy: -43.472 Base-Backbone interact. energy: -0.193 local terms energy: -67.348064 where: bonds (distance) C4'-P energy: -15.507 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -20.950 flat angles P-C4'-P energy: -12.359 tors. eta vs tors. theta energy: -2.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -390.012328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.012328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.012328 (E_RNA) where: Base-Base interactions energy: -260.161 where: short stacking energy: -110.280 Base-Backbone interact. energy: 0.603 local terms energy: -130.453513 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -34.524 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: 2, replica: 7 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -380.350449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.350449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.350449 (E_RNA) where: Base-Base interactions energy: -260.287 where: short stacking energy: -120.704 Base-Backbone interact. energy: -0.010 local terms energy: -120.053637 where: bonds (distance) C4'-P energy: -15.975 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -25.544 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -37.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -373.080578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.080578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.080578 (E_RNA) where: Base-Base interactions energy: -247.896 where: short stacking energy: -105.846 Base-Backbone interact. energy: 0.732 local terms energy: -125.916578 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -19.699 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: 4, replica: 3 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -370.030681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.030681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.030681 (E_RNA) where: Base-Base interactions energy: -249.121 where: short stacking energy: -109.885 Base-Backbone interact. energy: -0.143 local terms energy: -120.766895 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -22.933 flat angles C4'-P-C4' energy: -23.504 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -36.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -380.138498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.138498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.138498 (E_RNA) where: Base-Base interactions energy: -256.504 where: short stacking energy: -111.153 Base-Backbone interact. energy: -0.018 local terms energy: -123.616906 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -23.291 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -34.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -293.449103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.449103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.449103 (E_RNA) where: Base-Base interactions energy: -188.800 where: short stacking energy: -85.398 Base-Backbone interact. energy: -0.623 local terms energy: -104.026619 where: bonds (distance) C4'-P energy: -21.889 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -23.324 flat angles P-C4'-P energy: -11.368 tors. eta vs tors. theta energy: -24.534 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: 7, replica: 8 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -259.630838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.630838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.630838 (E_RNA) where: Base-Base interactions energy: -167.047 where: short stacking energy: -67.759 Base-Backbone interact. energy: -0.644 local terms energy: -91.939112 where: bonds (distance) C4'-P energy: -15.167 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -20.338 flat angles P-C4'-P energy: -15.005 tors. eta vs tors. theta energy: -18.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -124.121826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.121826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.121826 (E_RNA) where: Base-Base interactions energy: -55.962 where: short stacking energy: -40.635 Base-Backbone interact. energy: 1.390 local terms energy: -69.549258 where: bonds (distance) C4'-P energy: -9.416 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -14.793 flat angles P-C4'-P energy: -14.244 tors. eta vs tors. theta energy: -7.352 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: 9, replica: 4 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -109.847388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.847388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.847388 (E_RNA) where: Base-Base interactions energy: -39.485 where: short stacking energy: -33.067 Base-Backbone interact. energy: -0.418 local terms energy: -69.944974 where: bonds (distance) C4'-P energy: -17.445 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -15.941 flat angles P-C4'-P energy: -16.501 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: 2 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -103.432697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.432697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.432697 (E_RNA) where: Base-Base interactions energy: -32.197 where: short stacking energy: -29.157 Base-Backbone interact. energy: 0.477 local terms energy: -71.712377 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -15.271 flat angles P-C4'-P energy: -15.770 tors. eta vs tors. theta energy: 2.569 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: 306 Temperature: 0.900000 Total energy: -398.444541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.444541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.444541 (E_RNA) where: Base-Base interactions energy: -273.423 where: short stacking energy: -121.267 Base-Backbone interact. energy: -0.332 local terms energy: -124.689021 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -32.671 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: 2, replica: 10 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -391.397649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.397649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.397649 (E_RNA) where: Base-Base interactions energy: -272.796 where: short stacking energy: -122.210 Base-Backbone interact. energy: -0.427 local terms energy: -118.174071 where: bonds (distance) C4'-P energy: -18.356 bonds (distance) P-C4' energy: -18.730 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -37.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -371.679383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.679383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.679383 (E_RNA) where: Base-Base interactions energy: -245.199 where: short stacking energy: -108.704 Base-Backbone interact. energy: -0.282 local terms energy: -126.198101 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -16.752 tors. eta vs tors. theta energy: -33.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -360.583315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.583315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.583315 (E_RNA) where: Base-Base interactions energy: -242.518 where: short stacking energy: -103.835 Base-Backbone interact. energy: -0.122 local terms energy: -117.942935 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -24.768 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -35.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -352.631571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.631571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.631571 (E_RNA) where: Base-Base interactions energy: -243.906 where: short stacking energy: -112.797 Base-Backbone interact. energy: 0.017 local terms energy: -108.742422 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -17.203 flat angles C4'-P-C4' energy: -23.305 flat angles P-C4'-P energy: -12.977 tors. eta vs tors. theta energy: -34.062 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: 6, replica: 5 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -284.256858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.256858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.256858 (E_RNA) where: Base-Base interactions energy: -179.176 where: short stacking energy: -76.502 Base-Backbone interact. energy: -0.625 local terms energy: -104.455780 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -22.909 flat angles P-C4'-P energy: -14.121 tors. eta vs tors. theta energy: -24.889 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: 7, replica: 1 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -131.824050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.824050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.824050 (E_RNA) where: Base-Base interactions energy: -62.710 where: short stacking energy: -36.951 Base-Backbone interact. energy: 0.500 local terms energy: -69.613985 where: bonds (distance) C4'-P energy: -16.630 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -13.783 flat angles P-C4'-P energy: -15.789 tors. eta vs tors. theta energy: -2.116 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: 8 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -220.630305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.630305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.630305 (E_RNA) where: Base-Base interactions energy: -135.699 where: short stacking energy: -56.581 Base-Backbone interact. energy: -0.687 local terms energy: -84.244960 where: bonds (distance) C4'-P energy: -19.031 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -19.583 flat angles P-C4'-P energy: -12.637 tors. eta vs tors. theta energy: -7.693 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: 9, replica: 2 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -132.982929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.982929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.982929 (E_RNA) where: Base-Base interactions energy: -50.029 where: short stacking energy: -47.279 Base-Backbone interact. energy: -0.150 local terms energy: -82.803788 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -18.372 flat angles P-C4'-P energy: -10.173 tors. eta vs tors. theta energy: -6.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -102.547710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.547710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.547710 (E_RNA) where: Base-Base interactions energy: -38.973 where: short stacking energy: -36.848 Base-Backbone interact. energy: -0.436 local terms energy: -63.138757 where: bonds (distance) C4'-P energy: -16.472 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -14.391 flat angles P-C4'-P energy: -4.289 tors. eta vs tors. theta energy: -2.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -397.907768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.907768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.907768 (E_RNA) where: Base-Base interactions energy: -272.691 where: short stacking energy: -120.310 Base-Backbone interact. energy: -0.023 local terms energy: -125.193835 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -35.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -390.241617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.241617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.241617 (E_RNA) where: Base-Base interactions energy: -270.798 where: short stacking energy: -118.851 Base-Backbone interact. energy: -0.735 local terms energy: -118.708166 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -21.434 flat angles P-C4'-P energy: -14.196 tors. eta vs tors. theta energy: -36.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -385.800806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.800806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.800806 (E_RNA) where: Base-Base interactions energy: -262.812 where: short stacking energy: -117.933 Base-Backbone interact. energy: -0.495 local terms energy: -122.494297 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -15.027 flat angles C4'-P-C4' energy: -24.708 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -38.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -363.721802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.721802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.721802 (E_RNA) where: Base-Base interactions energy: -244.048 where: short stacking energy: -110.379 Base-Backbone interact. energy: 3.355 local terms energy: -123.028579 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -33.094 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: 9 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -362.458230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.458230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.458230 (E_RNA) where: Base-Base interactions energy: -243.396 where: short stacking energy: -112.806 Base-Backbone interact. energy: -0.035 local terms energy: -119.026658 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -25.333 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -34.521 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: 5 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -272.618336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.618336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.618336 (E_RNA) where: Base-Base interactions energy: -164.572 where: short stacking energy: -64.612 Base-Backbone interact. energy: -0.052 local terms energy: -107.994881 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -25.806 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -13.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -121.784871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.784871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.784871 (E_RNA) where: Base-Base interactions energy: -38.879 where: short stacking energy: -35.663 Base-Backbone interact. energy: -0.188 local terms energy: -82.718189 where: bonds (distance) C4'-P energy: -20.523 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -25.326 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: 1.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -222.062388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.062388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.062388 (E_RNA) where: Base-Base interactions energy: -135.045 where: short stacking energy: -63.904 Base-Backbone interact. energy: -0.477 local terms energy: -86.540438 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -14.010 flat angles P-C4'-P energy: -15.376 tors. eta vs tors. theta energy: -13.462 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: 2 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -110.844673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.844673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.844673 (E_RNA) where: Base-Base interactions energy: -34.903 where: short stacking energy: -34.903 Base-Backbone interact. energy: -0.188 local terms energy: -75.753370 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -19.803 flat angles P-C4'-P energy: -8.294 tors. eta vs tors. theta energy: -2.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -100.156627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.156627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.156627 (E_RNA) where: Base-Base interactions energy: -30.808 where: short stacking energy: -16.238 Base-Backbone interact. energy: -0.242 local terms energy: -69.106534 where: bonds (distance) C4'-P energy: -16.844 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -17.671 flat angles P-C4'-P energy: -9.687 tors. eta vs tors. theta energy: -0.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -396.226521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.226521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.226521 (E_RNA) where: Base-Base interactions energy: -265.598 where: short stacking energy: -123.072 Base-Backbone interact. energy: -0.016 local terms energy: -130.612672 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -37.256 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: 7 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -383.986320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.986320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.986320 (E_RNA) where: Base-Base interactions energy: -267.666 where: short stacking energy: -124.202 Base-Backbone interact. energy: -0.516 local terms energy: -115.804310 where: bonds (distance) C4'-P energy: -14.625 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -34.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -382.339203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.339203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.339203 (E_RNA) where: Base-Base interactions energy: -257.546 where: short stacking energy: -119.605 Base-Backbone interact. energy: -0.225 local terms energy: -124.567698 where: bonds (distance) C4'-P energy: -16.233 bonds (distance) P-C4' energy: -21.621 flat angles C4'-P-C4' energy: -27.542 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -39.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -366.552931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.552931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.552931 (E_RNA) where: Base-Base interactions energy: -249.367 where: short stacking energy: -105.517 Base-Backbone interact. energy: -0.007 local terms energy: -117.179336 where: bonds (distance) C4'-P energy: -21.302 bonds (distance) P-C4' energy: -20.480 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -31.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -361.320580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.320580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.320580 (E_RNA) where: Base-Base interactions energy: -246.792 where: short stacking energy: -106.714 Base-Backbone interact. energy: -0.001 local terms energy: -114.527217 where: bonds (distance) C4'-P energy: -18.377 bonds (distance) P-C4' energy: -19.981 flat angles C4'-P-C4' energy: -21.617 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -35.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -281.754860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.754860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.754860 (E_RNA) where: Base-Base interactions energy: -175.599 where: short stacking energy: -82.024 Base-Backbone interact. energy: -1.238 local terms energy: -104.918443 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -21.624 flat angles P-C4'-P energy: -14.428 tors. eta vs tors. theta energy: -25.317 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: 7, replica: 8 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -217.567314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.567314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.567314 (E_RNA) where: Base-Base interactions energy: -132.306 where: short stacking energy: -48.184 Base-Backbone interact. energy: -0.106 local terms energy: -85.155362 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -19.090 flat angles P-C4'-P energy: -12.363 tors. eta vs tors. theta energy: -11.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -112.600725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.600725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.600725 (E_RNA) where: Base-Base interactions energy: -39.235 where: short stacking energy: -38.333 Base-Backbone interact. energy: 0.273 local terms energy: -73.638199 where: bonds (distance) C4'-P energy: -14.515 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -19.745 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: 3.298 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: 4 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -117.344513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.344513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.344513 (E_RNA) where: Base-Base interactions energy: -36.377 where: short stacking energy: -36.213 Base-Backbone interact. energy: -0.084 local terms energy: -80.883381 where: bonds (distance) C4'-P energy: -19.339 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -19.087 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -2.947 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: 2 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -98.427874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.427874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.427874 (E_RNA) where: Base-Base interactions energy: -23.251 where: short stacking energy: -20.333 Base-Backbone interact. energy: -0.601 local terms energy: -74.576048 where: bonds (distance) C4'-P energy: -21.591 bonds (distance) P-C4' energy: -19.679 flat angles C4'-P-C4' energy: -23.104 flat angles P-C4'-P energy: -9.756 tors. eta vs tors. theta energy: -0.447 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: 1, replica: 3 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -390.263163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.263163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.263163 (E_RNA) where: Base-Base interactions energy: -264.933 where: short stacking energy: -115.496 Base-Backbone interact. energy: -0.043 local terms energy: -125.287706 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -25.411 flat angles P-C4'-P energy: -18.425 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: 2, replica: 6 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -381.770317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.770317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.770317 (E_RNA) where: Base-Base interactions energy: -260.297 where: short stacking energy: -117.233 Base-Backbone interact. energy: -0.079 local terms energy: -121.394199 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -24.761 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -35.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -383.522784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.522784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.522784 (E_RNA) where: Base-Base interactions energy: -262.071 where: short stacking energy: -120.562 Base-Backbone interact. energy: 1.213 local terms energy: -122.664954 where: bonds (distance) C4'-P energy: -19.504 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -26.357 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -36.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -377.962150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.962150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.962150 (E_RNA) where: Base-Base interactions energy: -264.460 where: short stacking energy: -118.827 Base-Backbone interact. energy: -0.648 local terms energy: -112.853818 where: bonds (distance) C4'-P energy: -17.446 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -23.916 flat angles P-C4'-P energy: -12.426 tors. eta vs tors. theta energy: -37.589 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: 5, replica: 9 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -360.285759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.285759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.285759 (E_RNA) where: Base-Base interactions energy: -243.256 where: short stacking energy: -112.013 Base-Backbone interact. energy: 0.460 local terms energy: -117.489038 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -19.352 flat angles C4'-P-C4' energy: -22.438 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -38.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -299.043981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.043981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.043981 (E_RNA) where: Base-Base interactions energy: -196.941 where: short stacking energy: -94.226 Base-Backbone interact. energy: -0.044 local terms energy: -102.058984 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -15.004 flat angles C4'-P-C4' energy: -20.184 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -27.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -229.194992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.194992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.194992 (E_RNA) where: Base-Base interactions energy: -144.952 where: short stacking energy: -57.991 Base-Backbone interact. energy: -0.186 local terms energy: -84.056451 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -17.802 flat angles C4'-P-C4' energy: -20.589 flat angles P-C4'-P energy: -11.485 tors. eta vs tors. theta energy: -13.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -129.022722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.022722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.022722 (E_RNA) where: Base-Base interactions energy: -45.438 where: short stacking energy: -36.050 Base-Backbone interact. energy: 0.910 local terms energy: -84.495419 where: bonds (distance) C4'-P energy: -17.051 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -21.534 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -6.045 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: 1 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -122.326731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.326731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.326731 (E_RNA) where: Base-Base interactions energy: -44.096 where: short stacking energy: -37.142 Base-Backbone interact. energy: 2.069 local terms energy: -80.299863 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -16.094 flat angles P-C4'-P energy: -11.112 tors. eta vs tors. theta energy: -3.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -106.859935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.859935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.859935 (E_RNA) where: Base-Base interactions energy: -36.581 where: short stacking energy: -34.004 Base-Backbone interact. energy: -0.162 local terms energy: -70.116941 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -19.253 flat angles C4'-P-C4' energy: -18.639 flat angles P-C4'-P energy: -12.976 tors. eta vs tors. theta energy: 0.330 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: 3 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -400.423853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.423853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.423853 (E_RNA) where: Base-Base interactions energy: -274.088 where: short stacking energy: -124.063 Base-Backbone interact. energy: -0.114 local terms energy: -126.221842 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -25.924 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -31.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -390.433926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.433926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.433926 (E_RNA) where: Base-Base interactions energy: -268.154 where: short stacking energy: -120.175 Base-Backbone interact. energy: -1.993 local terms energy: -120.286461 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -35.224 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: 7 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -376.179872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.179872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.179872 (E_RNA) where: Base-Base interactions energy: -253.742 where: short stacking energy: -116.850 Base-Backbone interact. energy: -0.030 local terms energy: -122.407824 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -36.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -371.016398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.016398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.016398 (E_RNA) where: Base-Base interactions energy: -249.991 where: short stacking energy: -111.754 Base-Backbone interact. energy: -0.771 local terms energy: -120.254885 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -18.716 flat angles C4'-P-C4' energy: -25.712 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -37.314 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: 9 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -356.431758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.431758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.431758 (E_RNA) where: Base-Base interactions energy: -249.447 where: short stacking energy: -100.949 Base-Backbone interact. energy: -0.010 local terms energy: -106.975548 where: bonds (distance) C4'-P energy: -15.366 bonds (distance) P-C4' energy: -17.934 flat angles C4'-P-C4' energy: -25.858 flat angles P-C4'-P energy: -15.135 tors. eta vs tors. theta energy: -32.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -273.905891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.905891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.905891 (E_RNA) where: Base-Base interactions energy: -173.484 where: short stacking energy: -72.277 Base-Backbone interact. energy: -0.267 local terms energy: -100.154337 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -21.505 flat angles C4'-P-C4' energy: -17.391 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -21.232 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: 8 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -225.586967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.586967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.586967 (E_RNA) where: Base-Base interactions energy: -139.252 where: short stacking energy: -55.432 Base-Backbone interact. energy: -0.527 local terms energy: -85.807597 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -23.516 flat angles P-C4'-P energy: -15.745 tors. eta vs tors. theta energy: -6.086 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: 8, replica: 4 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -124.020426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.020426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.020426 (E_RNA) where: Base-Base interactions energy: -44.388 where: short stacking energy: -36.753 Base-Backbone interact. energy: -1.456 local terms energy: -78.176249 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -18.231 flat angles P-C4'-P energy: -6.753 tors. eta vs tors. theta energy: -6.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -107.678657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.678657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.678657 (E_RNA) where: Base-Base interactions energy: -33.251 where: short stacking energy: -25.719 Base-Backbone interact. energy: -0.499 local terms energy: -73.929126 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -19.576 flat angles C4'-P-C4' energy: -18.204 flat angles P-C4'-P energy: -12.738 tors. eta vs tors. theta energy: -2.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -116.389853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.389853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.389853 (E_RNA) where: Base-Base interactions energy: -45.895 where: short stacking energy: -30.402 Base-Backbone interact. energy: 3.744 local terms energy: -74.239169 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -19.195 flat angles P-C4'-P energy: -10.591 tors. eta vs tors. theta energy: 2.293 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: 3 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -404.024398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.024398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.024398 (E_RNA) where: Base-Base interactions energy: -271.024 where: short stacking energy: -118.468 Base-Backbone interact. energy: -0.774 local terms energy: -132.226080 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -37.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -387.595733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.595733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.595733 (E_RNA) where: Base-Base interactions energy: -268.154 where: short stacking energy: -129.652 Base-Backbone interact. energy: -0.000 local terms energy: -119.441032 where: bonds (distance) C4'-P energy: -17.038 bonds (distance) P-C4' energy: -19.014 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -19.689 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: 3, replica: 6 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -381.527132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.527132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.527132 (E_RNA) where: Base-Base interactions energy: -261.032 where: short stacking energy: -121.725 Base-Backbone interact. energy: -0.000 local terms energy: -120.494292 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -26.000 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -35.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -375.730264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.730264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.730264 (E_RNA) where: Base-Base interactions energy: -256.732 where: short stacking energy: -115.527 Base-Backbone interact. energy: -0.005 local terms energy: -118.993268 where: bonds (distance) C4'-P energy: -17.342 bonds (distance) P-C4' energy: -20.780 flat angles C4'-P-C4' energy: -24.600 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -37.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -358.576220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.576220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.576220 (E_RNA) where: Base-Base interactions energy: -245.926 where: short stacking energy: -109.944 Base-Backbone interact. energy: -0.223 local terms energy: -112.426661 where: bonds (distance) C4'-P energy: -18.131 bonds (distance) P-C4' energy: -20.959 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -13.887 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: 8 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -244.722954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.722954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.722954 (E_RNA) where: Base-Base interactions energy: -154.277 where: short stacking energy: -79.064 Base-Backbone interact. energy: -0.226 local terms energy: -90.220010 where: bonds (distance) C4'-P energy: -17.926 bonds (distance) P-C4' energy: -18.813 flat angles C4'-P-C4' energy: -21.312 flat angles P-C4'-P energy: -9.582 tors. eta vs tors. theta energy: -22.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -286.787087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.787087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.787087 (E_RNA) where: Base-Base interactions energy: -191.390 where: short stacking energy: -67.897 Base-Backbone interact. energy: -0.195 local terms energy: -95.202107 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -20.095 flat angles C4'-P-C4' energy: -25.091 flat angles P-C4'-P energy: -12.709 tors. eta vs tors. theta energy: -14.324 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: 8, replica: 2 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -128.365405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.365405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.365405 (E_RNA) where: Base-Base interactions energy: -61.109 where: short stacking energy: -32.275 Base-Backbone interact. energy: 0.148 local terms energy: -67.405160 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -18.988 flat angles C4'-P-C4' energy: -17.897 flat angles P-C4'-P energy: -9.524 tors. eta vs tors. theta energy: 3.445 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: 4 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -115.690994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.690994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.690994 (E_RNA) where: Base-Base interactions energy: -38.603 where: short stacking energy: -38.603 Base-Backbone interact. energy: -0.467 local terms energy: -76.620972 where: bonds (distance) C4'-P energy: -19.676 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -19.286 flat angles P-C4'-P energy: -10.119 tors. eta vs tors. theta energy: -5.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -106.921354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.921354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.921354 (E_RNA) where: Base-Base interactions energy: -35.428 where: short stacking energy: -23.409 Base-Backbone interact. energy: 1.212 local terms energy: -72.705775 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -19.765 flat angles P-C4'-P energy: -13.926 tors. eta vs tors. theta energy: 8.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -392.636774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.636774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.636774 (E_RNA) where: Base-Base interactions energy: -263.645 where: short stacking energy: -121.783 Base-Backbone interact. energy: -0.193 local terms energy: -128.798822 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -21.024 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -36.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -390.555750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.555750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.555750 (E_RNA) where: Base-Base interactions energy: -274.483 where: short stacking energy: -116.374 Base-Backbone interact. energy: -0.640 local terms energy: -115.432919 where: bonds (distance) C4'-P energy: -19.593 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -22.286 flat angles P-C4'-P energy: -15.960 tors. eta vs tors. theta energy: -32.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -384.896543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.896543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.896543 (E_RNA) where: Base-Base interactions energy: -255.232 where: short stacking energy: -113.572 Base-Backbone interact. energy: -0.062 local terms energy: -129.601902 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -38.251 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: 4, replica: 6 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -370.878352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.878352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.878352 (E_RNA) where: Base-Base interactions energy: -245.341 where: short stacking energy: -106.989 Base-Backbone interact. energy: -0.760 local terms energy: -124.777581 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -24.010 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -34.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -363.614715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.614715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.614715 (E_RNA) where: Base-Base interactions energy: -248.774 where: short stacking energy: -114.490 Base-Backbone interact. energy: -0.392 local terms energy: -114.448983 where: bonds (distance) C4'-P energy: -23.744 bonds (distance) P-C4' energy: -18.302 flat angles C4'-P-C4' energy: -24.778 flat angles P-C4'-P energy: -14.926 tors. eta vs tors. theta energy: -32.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -255.281530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.281530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.281530 (E_RNA) where: Base-Base interactions energy: -158.501 where: short stacking energy: -81.958 Base-Backbone interact. energy: -0.327 local terms energy: -96.454471 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -16.788 flat angles C4'-P-C4' energy: -20.002 flat angles P-C4'-P energy: -13.038 tors. eta vs tors. theta energy: -22.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -252.399814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.399814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.399814 (E_RNA) where: Base-Base interactions energy: -166.771 where: short stacking energy: -73.232 Base-Backbone interact. energy: -0.231 local terms energy: -85.397255 where: bonds (distance) C4'-P energy: -18.088 bonds (distance) P-C4' energy: -17.195 flat angles C4'-P-C4' energy: -17.401 flat angles P-C4'-P energy: -15.980 tors. eta vs tors. theta energy: -16.733 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: 2 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -118.208051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.208051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.208051 (E_RNA) where: Base-Base interactions energy: -47.069 where: short stacking energy: -29.193 Base-Backbone interact. energy: -1.186 local terms energy: -69.952662 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -18.513 flat angles P-C4'-P energy: -9.787 tors. eta vs tors. theta energy: -5.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -115.907134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.907134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.907134 (E_RNA) where: Base-Base interactions energy: -41.532 where: short stacking energy: -34.535 Base-Backbone interact. energy: -0.219 local terms energy: -74.155920 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -16.370 flat angles P-C4'-P energy: -4.547 tors. eta vs tors. theta energy: -5.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -101.197539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.197539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.197539 (E_RNA) where: Base-Base interactions energy: -33.821 where: short stacking energy: -29.980 Base-Backbone interact. energy: -0.328 local terms energy: -67.049123 where: bonds (distance) C4'-P energy: -18.077 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -20.029 flat angles P-C4'-P energy: -7.524 tors. eta vs tors. theta energy: 0.143 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: 1, replica: 7 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -399.749895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.749895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.749895 (E_RNA) where: Base-Base interactions energy: -266.445 where: short stacking energy: -126.999 Base-Backbone interact. energy: -1.037 local terms energy: -132.267279 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -35.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -385.638057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.638057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.638057 (E_RNA) where: Base-Base interactions energy: -268.220 where: short stacking energy: -121.738 Base-Backbone interact. energy: -0.432 local terms energy: -116.986489 where: bonds (distance) C4'-P energy: -17.907 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -21.408 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -32.924 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: 9 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -381.373303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.373303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.373303 (E_RNA) where: Base-Base interactions energy: -260.372 where: short stacking energy: -118.995 Base-Backbone interact. energy: -0.866 local terms energy: -120.135039 where: bonds (distance) C4'-P energy: -17.966 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -33.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -372.439875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.439875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.439875 (E_RNA) where: Base-Base interactions energy: -259.567 where: short stacking energy: -119.417 Base-Backbone interact. energy: -0.390 local terms energy: -112.483623 where: bonds (distance) C4'-P energy: -19.224 bonds (distance) P-C4' energy: -13.386 flat angles C4'-P-C4' energy: -25.689 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -35.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -363.764906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.764906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.764906 (E_RNA) where: Base-Base interactions energy: -254.062 where: short stacking energy: -111.820 Base-Backbone interact. energy: -0.008 local terms energy: -109.694780 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -21.325 flat angles P-C4'-P energy: -12.431 tors. eta vs tors. theta energy: -33.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -238.513057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.513057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.513057 (E_RNA) where: Base-Base interactions energy: -151.702 where: short stacking energy: -68.281 Base-Backbone interact. energy: -0.405 local terms energy: -86.406489 where: bonds (distance) C4'-P energy: -15.789 bonds (distance) P-C4' energy: -19.379 flat angles C4'-P-C4' energy: -18.891 flat angles P-C4'-P energy: -9.071 tors. eta vs tors. theta energy: -23.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -223.658839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.658839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.658839 (E_RNA) where: Base-Base interactions energy: -136.575 where: short stacking energy: -63.336 Base-Backbone interact. energy: -1.303 local terms energy: -85.780322 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -20.166 flat angles P-C4'-P energy: -10.844 tors. eta vs tors. theta energy: -12.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -128.194102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.194102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.194102 (E_RNA) where: Base-Base interactions energy: -49.130 where: short stacking energy: -44.488 Base-Backbone interact. energy: -0.166 local terms energy: -78.897624 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -15.141 flat angles P-C4'-P energy: -13.175 tors. eta vs tors. theta energy: -0.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -108.456869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.456869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.456869 (E_RNA) where: Base-Base interactions energy: -27.405 where: short stacking energy: -27.294 Base-Backbone interact. energy: -0.127 local terms energy: -80.924611 where: bonds (distance) C4'-P energy: -17.837 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -20.865 flat angles P-C4'-P energy: -14.289 tors. eta vs tors. theta energy: -5.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -101.378247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.378247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.378247 (E_RNA) where: Base-Base interactions energy: -37.251 where: short stacking energy: -21.998 Base-Backbone interact. energy: -0.315 local terms energy: -63.812853 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -20.382 flat angles C4'-P-C4' energy: -16.166 flat angles P-C4'-P energy: -11.064 tors. eta vs tors. theta energy: 3.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -390.550545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.550545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.550545 (E_RNA) where: Base-Base interactions energy: -269.862 where: short stacking energy: -119.106 Base-Backbone interact. energy: -0.062 local terms energy: -120.626969 where: bonds (distance) C4'-P energy: -25.334 bonds (distance) P-C4' energy: -17.704 flat angles C4'-P-C4' energy: -24.860 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: -35.358 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: 2, replica: 7 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -396.067061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.067061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.067061 (E_RNA) where: Base-Base interactions energy: -265.165 where: short stacking energy: -124.284 Base-Backbone interact. energy: -1.254 local terms energy: -129.648265 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -23.911 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -40.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -377.158853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.158853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.158853 (E_RNA) where: Base-Base interactions energy: -256.712 where: short stacking energy: -116.560 Base-Backbone interact. energy: -0.102 local terms energy: -120.343954 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: -35.420 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: 10 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -365.727309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.727309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.727309 (E_RNA) where: Base-Base interactions energy: -248.885 where: short stacking energy: -108.270 Base-Backbone interact. energy: -0.002 local terms energy: -116.839823 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -25.734 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -31.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -317.049285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.049285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.049285 (E_RNA) where: Base-Base interactions energy: -218.984 where: short stacking energy: -91.396 Base-Backbone interact. energy: -0.634 local terms energy: -97.431086 where: bonds (distance) C4'-P energy: -15.981 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -19.954 flat angles P-C4'-P energy: -17.968 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: 6, replica: 8 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -284.787925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.787925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.787925 (E_RNA) where: Base-Base interactions energy: -191.868 where: short stacking energy: -82.047 Base-Backbone interact. energy: -0.637 local terms energy: -92.282302 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -12.209 flat angles P-C4'-P energy: -13.642 tors. eta vs tors. theta energy: -20.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -228.408814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.408814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.408814 (E_RNA) where: Base-Base interactions energy: -140.406 where: short stacking energy: -61.030 Base-Backbone interact. energy: -0.130 local terms energy: -87.873205 where: bonds (distance) C4'-P energy: -20.979 bonds (distance) P-C4' energy: -19.129 flat angles C4'-P-C4' energy: -21.127 flat angles P-C4'-P energy: -13.509 tors. eta vs tors. theta energy: -13.128 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: 1 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -126.059000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.059000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.059000 (E_RNA) where: Base-Base interactions energy: -48.742 where: short stacking energy: -41.419 Base-Backbone interact. energy: -0.175 local terms energy: -77.142554 where: bonds (distance) C4'-P energy: -18.720 bonds (distance) P-C4' energy: -19.724 flat angles C4'-P-C4' energy: -21.387 flat angles P-C4'-P energy: -10.705 tors. eta vs tors. theta energy: -6.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -112.845720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.845720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.845720 (E_RNA) where: Base-Base interactions energy: -37.231 where: short stacking energy: -27.074 Base-Backbone interact. energy: -0.255 local terms energy: -75.359782 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -18.027 flat angles P-C4'-P energy: -13.023 tors. eta vs tors. theta energy: -1.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -102.125808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.125808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.125808 (E_RNA) where: Base-Base interactions energy: -44.718 where: short stacking energy: -35.827 Base-Backbone interact. energy: 0.859 local terms energy: -58.266924 where: bonds (distance) C4'-P energy: -10.941 bonds (distance) P-C4' energy: -18.767 flat angles C4'-P-C4' energy: -19.648 flat angles P-C4'-P energy: -6.250 tors. eta vs tors. theta energy: -2.662 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: 3 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -398.876369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.876369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.876369 (E_RNA) where: Base-Base interactions energy: -273.834 where: short stacking energy: -125.813 Base-Backbone interact. energy: -0.183 local terms energy: -124.859239 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -35.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -377.044415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.044415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.044415 (E_RNA) where: Base-Base interactions energy: -263.540 where: short stacking energy: -120.376 Base-Backbone interact. energy: 0.506 local terms energy: -114.010346 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -22.272 flat angles P-C4'-P energy: -12.771 tors. eta vs tors. theta energy: -34.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -380.135232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.135232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.135232 (E_RNA) where: Base-Base interactions energy: -261.477 where: short stacking energy: -116.559 Base-Backbone interact. energy: -1.035 local terms energy: -117.624002 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -21.377 flat angles C4'-P-C4' energy: -22.020 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -37.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -373.687744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.687744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.687744 (E_RNA) where: Base-Base interactions energy: -256.177 where: short stacking energy: -114.775 Base-Backbone interact. energy: -0.003 local terms energy: -117.508292 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -21.332 flat angles P-C4'-P energy: -15.190 tors. eta vs tors. theta energy: -34.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -355.448031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.448031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.448031 (E_RNA) where: Base-Base interactions energy: -241.897 where: short stacking energy: -99.759 Base-Backbone interact. energy: -0.368 local terms energy: -113.182976 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -20.317 flat angles C4'-P-C4' energy: -21.029 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -30.198 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: 6, replica: 8 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -261.529596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.529596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.529596 (E_RNA) where: Base-Base interactions energy: -169.407 where: short stacking energy: -69.369 Base-Backbone interact. energy: -0.559 local terms energy: -91.563454 where: bonds (distance) C4'-P energy: -18.708 bonds (distance) P-C4' energy: -19.873 flat angles C4'-P-C4' energy: -21.151 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: -17.513 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: 5 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -265.127102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.127102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.127102 (E_RNA) where: Base-Base interactions energy: -168.739 where: short stacking energy: -74.470 Base-Backbone interact. energy: -1.056 local terms energy: -95.331918 where: bonds (distance) C4'-P energy: -18.355 bonds (distance) P-C4' energy: -21.556 flat angles C4'-P-C4' energy: -22.413 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -15.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -129.932616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.932616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.932616 (E_RNA) where: Base-Base interactions energy: -53.567 where: short stacking energy: -41.148 Base-Backbone interact. energy: -0.379 local terms energy: -75.987108 where: bonds (distance) C4'-P energy: -19.642 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -22.115 flat angles P-C4'-P energy: -7.620 tors. eta vs tors. theta energy: -0.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -109.316424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.316424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.316424 (E_RNA) where: Base-Base interactions energy: -49.780 where: short stacking energy: -44.415 Base-Backbone interact. energy: -0.213 local terms energy: -59.323447 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -16.279 flat angles C4'-P-C4' energy: -18.000 flat angles P-C4'-P energy: -6.098 tors. eta vs tors. theta energy: 1.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -110.101972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.101972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.101972 (E_RNA) where: Base-Base interactions energy: -42.987 where: short stacking energy: -24.217 Base-Backbone interact. energy: -0.405 local terms energy: -66.710332 where: bonds (distance) C4'-P energy: -16.722 bonds (distance) P-C4' energy: -18.969 flat angles C4'-P-C4' energy: -17.180 flat angles P-C4'-P energy: -12.660 tors. eta vs tors. theta energy: -1.179 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: 1, replica: 3 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -399.789444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.789444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.789444 (E_RNA) where: Base-Base interactions energy: -274.267 where: short stacking energy: -121.428 Base-Backbone interact. energy: 0.635 local terms energy: -126.157269 where: bonds (distance) C4'-P energy: -23.384 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -25.056 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -35.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -388.133126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.133126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.133126 (E_RNA) where: Base-Base interactions energy: -267.299 where: short stacking energy: -121.426 Base-Backbone interact. energy: -0.457 local terms energy: -120.377223 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -23.196 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -34.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -394.683338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.683338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.683338 (E_RNA) where: Base-Base interactions energy: -268.022 where: short stacking energy: -117.522 Base-Backbone interact. energy: -0.225 local terms energy: -126.436341 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -16.725 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -39.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -369.516490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.516490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.516490 (E_RNA) where: Base-Base interactions energy: -256.833 where: short stacking energy: -117.399 Base-Backbone interact. energy: -0.383 local terms energy: -112.300071 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -16.641 flat angles C4'-P-C4' energy: -24.653 flat angles P-C4'-P energy: -14.280 tors. eta vs tors. theta energy: -35.927 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: 6 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -356.581615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.581615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.581615 (E_RNA) where: Base-Base interactions energy: -237.389 where: short stacking energy: -104.151 Base-Backbone interact. energy: -0.096 local terms energy: -119.097340 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -25.076 flat angles P-C4'-P energy: -15.286 tors. eta vs tors. theta energy: -35.416 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: 8 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -289.180612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.180612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.180612 (E_RNA) where: Base-Base interactions energy: -186.903 where: short stacking energy: -86.346 Base-Backbone interact. energy: -0.803 local terms energy: -101.474858 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -21.308 flat angles C4'-P-C4' energy: -19.624 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -22.777 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: 7, replica: 5 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -314.958533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.958533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.958533 (E_RNA) where: Base-Base interactions energy: -208.387 where: short stacking energy: -98.062 Base-Backbone interact. energy: -0.043 local terms energy: -106.528637 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -19.218 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: -28.965 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: 4 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -132.245686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.245686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.245686 (E_RNA) where: Base-Base interactions energy: -53.600 where: short stacking energy: -46.398 Base-Backbone interact. energy: -0.382 local terms energy: -78.262890 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -16.542 flat angles P-C4'-P energy: -14.380 tors. eta vs tors. theta energy: -3.652 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: 9, replica: 2 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -110.767692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.767692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.767692 (E_RNA) where: Base-Base interactions energy: -42.222 where: short stacking energy: -40.042 Base-Backbone interact. energy: -1.193 local terms energy: -67.352668 where: bonds (distance) C4'-P energy: -16.656 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -14.718 flat angles P-C4'-P energy: -11.240 tors. eta vs tors. theta energy: -3.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -131.282335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.282335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.282335 (E_RNA) where: Base-Base interactions energy: -58.649 where: short stacking energy: -33.512 Base-Backbone interact. energy: -0.414 local terms energy: -72.218862 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -24.448 flat angles P-C4'-P energy: -3.763 tors. eta vs tors. theta energy: -1.396 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: 1, replica: 3 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -399.210114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.210114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.210114 (E_RNA) where: Base-Base interactions energy: -270.380 where: short stacking energy: -119.690 Base-Backbone interact. energy: -0.002 local terms energy: -128.828821 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -25.352 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -35.043 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: 7 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -376.235958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.235958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.235958 (E_RNA) where: Base-Base interactions energy: -257.494 where: short stacking energy: -111.607 Base-Backbone interact. energy: -0.103 local terms energy: -118.638973 where: bonds (distance) C4'-P energy: -13.653 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -26.194 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -34.708 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: 3, replica: 9 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -374.842580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.842580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.842580 (E_RNA) where: Base-Base interactions energy: -253.619 where: short stacking energy: -114.984 Base-Backbone interact. energy: -0.004 local terms energy: -121.220056 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -19.799 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -36.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -367.168618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.168618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.168618 (E_RNA) where: Base-Base interactions energy: -246.046 where: short stacking energy: -111.339 Base-Backbone interact. energy: -0.839 local terms energy: -120.284151 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -20.779 flat angles C4'-P-C4' energy: -24.988 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -33.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -328.064214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.064214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.064214 (E_RNA) where: Base-Base interactions energy: -213.940 where: short stacking energy: -99.183 Base-Backbone interact. energy: -0.020 local terms energy: -114.105069 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -18.201 flat angles C4'-P-C4' energy: -24.769 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -30.139 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: 6, replica: 8 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -286.709196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.709196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.709196 (E_RNA) where: Base-Base interactions energy: -198.275 where: short stacking energy: -76.051 Base-Backbone interact. energy: 4.346 local terms energy: -92.780276 where: bonds (distance) C4'-P energy: -16.496 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -18.750 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -19.877 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: 5 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -288.669385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.669385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.669385 (E_RNA) where: Base-Base interactions energy: -200.152 where: short stacking energy: -95.170 Base-Backbone interact. energy: -0.679 local terms energy: -87.838669 where: bonds (distance) C4'-P energy: -14.153 bonds (distance) P-C4' energy: -19.364 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -6.767 tors. eta vs tors. theta energy: -21.241 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: 4 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -139.162638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.162638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.162638 (E_RNA) where: Base-Base interactions energy: -57.160 where: short stacking energy: -45.129 Base-Backbone interact. energy: -0.147 local terms energy: -81.855599 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -21.385 flat angles C4'-P-C4' energy: -17.022 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -6.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -121.899888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.899888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.899888 (E_RNA) where: Base-Base interactions energy: -45.661 where: short stacking energy: -38.524 Base-Backbone interact. energy: -1.077 local terms energy: -75.162568 where: bonds (distance) C4'-P energy: -15.653 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -21.258 flat angles P-C4'-P energy: -10.244 tors. eta vs tors. theta energy: -10.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -112.336953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.336953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.336953 (E_RNA) where: Base-Base interactions energy: -44.709 where: short stacking energy: -39.881 Base-Backbone interact. energy: 0.591 local terms energy: -68.219114 where: bonds (distance) C4'-P energy: -17.032 bonds (distance) P-C4' energy: -19.465 flat angles C4'-P-C4' energy: -18.898 flat angles P-C4'-P energy: -12.705 tors. eta vs tors. theta energy: -0.120 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: 3 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -388.821928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.821928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.821928 (E_RNA) where: Base-Base interactions energy: -269.507 where: short stacking energy: -118.024 Base-Backbone interact. energy: -1.136 local terms energy: -118.178386 where: bonds (distance) C4'-P energy: -17.993 bonds (distance) P-C4' energy: -19.064 flat angles C4'-P-C4' energy: -24.295 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -35.739 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: 2, replica: 7 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -387.750699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.750699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.750699 (E_RNA) where: Base-Base interactions energy: -262.915 where: short stacking energy: -123.524 Base-Backbone interact. energy: -0.207 local terms energy: -124.629046 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -24.614 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -35.466 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: 3, replica: 6 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -375.774138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.774138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.774138 (E_RNA) where: Base-Base interactions energy: -250.416 where: short stacking energy: -111.232 Base-Backbone interact. energy: -0.304 local terms energy: -125.054415 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -17.386 tors. eta vs tors. theta energy: -32.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -369.840616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.840616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.840616 (E_RNA) where: Base-Base interactions energy: -247.872 where: short stacking energy: -119.157 Base-Backbone interact. energy: -0.042 local terms energy: -121.926838 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -23.534 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -36.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -369.716902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.716902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.716902 (E_RNA) where: Base-Base interactions energy: -243.374 where: short stacking energy: -108.553 Base-Backbone interact. energy: -0.695 local terms energy: -125.648322 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -25.168 flat angles P-C4'-P energy: -15.627 tors. eta vs tors. theta energy: -35.843 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: 8 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -279.839388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.839388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.839388 (E_RNA) where: Base-Base interactions energy: -183.055 where: short stacking energy: -81.622 Base-Backbone interact. energy: -0.510 local terms energy: -96.274602 where: bonds (distance) C4'-P energy: -19.894 bonds (distance) P-C4' energy: -20.801 flat angles C4'-P-C4' energy: -20.766 flat angles P-C4'-P energy: -13.234 tors. eta vs tors. theta energy: -21.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -280.171883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.171883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.171883 (E_RNA) where: Base-Base interactions energy: -198.481 where: short stacking energy: -84.831 Base-Backbone interact. energy: -0.158 local terms energy: -81.532956 where: bonds (distance) C4'-P energy: -18.774 bonds (distance) P-C4' energy: -13.626 flat angles C4'-P-C4' energy: -20.709 flat angles P-C4'-P energy: -10.252 tors. eta vs tors. theta energy: -18.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -141.852080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.852080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.852080 (E_RNA) where: Base-Base interactions energy: -68.814 where: short stacking energy: -38.137 Base-Backbone interact. energy: 0.829 local terms energy: -73.867224 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -12.203 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -1.889 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: 9, replica: 2 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -124.238362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.238362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.238362 (E_RNA) where: Base-Base interactions energy: -43.843 where: short stacking energy: -42.436 Base-Backbone interact. energy: 0.376 local terms energy: -80.771857 where: bonds (distance) C4'-P energy: -17.702 bonds (distance) P-C4' energy: -21.276 flat angles C4'-P-C4' energy: -22.561 flat angles P-C4'-P energy: -13.203 tors. eta vs tors. theta energy: -6.031 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: 1 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -103.467423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.467423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.467423 (E_RNA) where: Base-Base interactions energy: -38.671 where: short stacking energy: -38.671 Base-Backbone interact. energy: -0.149 local terms energy: -64.647485 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -20.114 flat angles C4'-P-C4' energy: -9.942 flat angles P-C4'-P energy: -10.448 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: 1, replica: 3 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -401.937406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.937406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.937406 (E_RNA) where: Base-Base interactions energy: -277.524 where: short stacking energy: -117.416 Base-Backbone interact. energy: -0.385 local terms energy: -124.027673 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -19.976 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -33.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -388.301664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.301664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.301664 (E_RNA) where: Base-Base interactions energy: -260.378 where: short stacking energy: -117.745 Base-Backbone interact. energy: -0.401 local terms energy: -127.522345 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -36.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -378.780885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.780885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.780885 (E_RNA) where: Base-Base interactions energy: -253.349 where: short stacking energy: -115.043 Base-Backbone interact. energy: -0.435 local terms energy: -124.997241 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -25.034 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -37.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -375.794574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.794574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.794574 (E_RNA) where: Base-Base interactions energy: -251.294 where: short stacking energy: -105.911 Base-Backbone interact. energy: -0.337 local terms energy: -124.164136 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -21.205 flat angles C4'-P-C4' energy: -24.452 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -33.468 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: 5, replica: 9 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -360.503442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.503442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.503442 (E_RNA) where: Base-Base interactions energy: -242.296 where: short stacking energy: -104.288 Base-Backbone interact. energy: -0.026 local terms energy: -118.181975 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -18.159 flat angles C4'-P-C4' energy: -26.331 flat angles P-C4'-P energy: -16.171 tors. eta vs tors. theta energy: -34.964 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: 6, replica: 5 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -303.577583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.577583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.577583 (E_RNA) where: Base-Base interactions energy: -211.652 where: short stacking energy: -89.126 Base-Backbone interact. energy: -1.125 local terms energy: -90.800466 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -15.880 flat angles C4'-P-C4' energy: -17.443 flat angles P-C4'-P energy: -12.382 tors. eta vs tors. theta energy: -24.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -320.087770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.087770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.087770 (E_RNA) where: Base-Base interactions energy: -220.923 where: short stacking energy: -82.738 Base-Backbone interact. energy: -0.245 local terms energy: -98.920471 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -19.600 flat angles C4'-P-C4' energy: -22.747 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -20.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -126.329781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.329781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.329781 (E_RNA) where: Base-Base interactions energy: -49.048 where: short stacking energy: -46.420 Base-Backbone interact. energy: -0.128 local terms energy: -77.154269 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -16.633 flat angles P-C4'-P energy: -12.663 tors. eta vs tors. theta energy: -6.518 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: 4 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -120.736223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.736223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.736223 (E_RNA) where: Base-Base interactions energy: -50.805 where: short stacking energy: -50.694 Base-Backbone interact. energy: -0.211 local terms energy: -69.720842 where: bonds (distance) C4'-P energy: -17.668 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -17.967 flat angles P-C4'-P energy: -5.501 tors. eta vs tors. theta energy: -3.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -112.355372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.355372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.355372 (E_RNA) where: Base-Base interactions energy: -42.819 where: short stacking energy: -32.514 Base-Backbone interact. energy: -3.551 local terms energy: -65.985600 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -21.110 flat angles P-C4'-P energy: -1.944 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: 1, replica: 6 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -390.797429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.797429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.797429 (E_RNA) where: Base-Base interactions energy: -268.841 where: short stacking energy: -119.424 Base-Backbone interact. energy: -0.014 local terms energy: -121.942769 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -35.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -383.459452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.459452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.459452 (E_RNA) where: Base-Base interactions energy: -259.343 where: short stacking energy: -111.899 Base-Backbone interact. energy: -0.379 local terms energy: -123.737432 where: bonds (distance) C4'-P energy: -20.292 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -23.003 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -36.469 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: 10 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -367.330838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.330838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.330838 (E_RNA) where: Base-Base interactions energy: -244.561 where: short stacking energy: -110.046 Base-Backbone interact. energy: -0.125 local terms energy: -122.644616 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -25.049 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -33.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -372.480094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.480094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.480094 (E_RNA) where: Base-Base interactions energy: -257.190 where: short stacking energy: -111.437 Base-Backbone interact. energy: -0.088 local terms energy: -115.202099 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -21.708 flat angles P-C4'-P energy: -14.790 tors. eta vs tors. theta energy: -33.641 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: 5, replica: 9 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -357.533501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.533501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.533501 (E_RNA) where: Base-Base interactions energy: -250.747 where: short stacking energy: -117.961 Base-Backbone interact. energy: -0.002 local terms energy: -106.784570 where: bonds (distance) C4'-P energy: -17.662 bonds (distance) P-C4' energy: -14.928 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -30.555 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: 5 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -321.433264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.433264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.433264 (E_RNA) where: Base-Base interactions energy: -214.825 where: short stacking energy: -96.025 Base-Backbone interact. energy: -0.095 local terms energy: -106.513585 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -16.492 flat angles C4'-P-C4' energy: -25.142 flat angles P-C4'-P energy: -12.688 tors. eta vs tors. theta energy: -28.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -319.030517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.030517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.030517 (E_RNA) where: Base-Base interactions energy: -226.346 where: short stacking energy: -105.059 Base-Backbone interact. energy: -0.060 local terms energy: -92.624706 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -12.430 flat angles C4'-P-C4' energy: -21.345 flat angles P-C4'-P energy: -12.392 tors. eta vs tors. theta energy: -26.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -130.833994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.833994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.833994 (E_RNA) where: Base-Base interactions energy: -46.545 where: short stacking energy: -46.545 Base-Backbone interact. energy: -0.141 local terms energy: -84.148583 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -16.857 flat angles P-C4'-P energy: -13.762 tors. eta vs tors. theta energy: -10.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -119.383831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.383831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.383831 (E_RNA) where: Base-Base interactions energy: -54.962 where: short stacking energy: -49.433 Base-Backbone interact. energy: -1.147 local terms energy: -63.274518 where: bonds (distance) C4'-P energy: -13.564 bonds (distance) P-C4' energy: -18.055 flat angles C4'-P-C4' energy: -22.865 flat angles P-C4'-P energy: -4.583 tors. eta vs tors. theta energy: -4.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -112.394168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.394168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.394168 (E_RNA) where: Base-Base interactions energy: -41.671 where: short stacking energy: -34.844 Base-Backbone interact. energy: -0.113 local terms energy: -70.609811 where: bonds (distance) C4'-P energy: -14.563 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -22.579 flat angles P-C4'-P energy: -11.242 tors. eta vs tors. theta energy: -0.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -395.457487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.457487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.457487 (E_RNA) where: Base-Base interactions energy: -269.571 where: short stacking energy: -121.440 Base-Backbone interact. energy: 0.203 local terms energy: -126.089735 where: bonds (distance) C4'-P energy: -21.985 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -25.429 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -35.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -384.529074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.529074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.529074 (E_RNA) where: Base-Base interactions energy: -264.275 where: short stacking energy: -122.784 Base-Backbone interact. energy: -0.109 local terms energy: -120.145095 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -17.009 flat angles C4'-P-C4' energy: -25.850 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -38.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -389.615752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.615752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.615752 (E_RNA) where: Base-Base interactions energy: -260.041 where: short stacking energy: -120.306 Base-Backbone interact. energy: -1.465 local terms energy: -128.109939 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -37.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -376.862140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.862140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.862140 (E_RNA) where: Base-Base interactions energy: -258.489 where: short stacking energy: -112.119 Base-Backbone interact. energy: -0.088 local terms energy: -118.285435 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -24.158 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -33.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -363.200966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.200966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.200966 (E_RNA) where: Base-Base interactions energy: -249.809 where: short stacking energy: -118.747 Base-Backbone interact. energy: -0.014 local terms energy: -113.377801 where: bonds (distance) C4'-P energy: -18.379 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -16.778 flat angles P-C4'-P energy: -15.786 tors. eta vs tors. theta energy: -37.995 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: 6, replica: 8 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -324.063471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.063471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.063471 (E_RNA) where: Base-Base interactions energy: -229.152 where: short stacking energy: -90.674 Base-Backbone interact. energy: -0.385 local terms energy: -94.526906 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -20.285 flat angles C4'-P-C4' energy: -18.950 flat angles P-C4'-P energy: -8.726 tors. eta vs tors. theta energy: -26.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -292.255883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.255883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.255883 (E_RNA) where: Base-Base interactions energy: -192.534 where: short stacking energy: -79.339 Base-Backbone interact. energy: -0.298 local terms energy: -99.423884 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -18.562 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: -22.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -163.861300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.861300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.861300 (E_RNA) where: Base-Base interactions energy: -84.508 where: short stacking energy: -38.738 Base-Backbone interact. energy: 0.578 local terms energy: -79.931060 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -20.072 flat angles C4'-P-C4' energy: -15.348 flat angles P-C4'-P energy: -10.854 tors. eta vs tors. theta energy: -7.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -113.209424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.209424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.209424 (E_RNA) where: Base-Base interactions energy: -34.436 where: short stacking energy: -34.205 Base-Backbone interact. energy: -0.169 local terms energy: -78.604012 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -20.242 flat angles C4'-P-C4' energy: -19.863 flat angles P-C4'-P energy: -12.371 tors. eta vs tors. theta energy: -2.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -101.203535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.203535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.203535 (E_RNA) where: Base-Base interactions energy: -43.222 where: short stacking energy: -38.643 Base-Backbone interact. energy: 0.235 local terms energy: -58.216701 where: bonds (distance) C4'-P energy: -3.377 bonds (distance) P-C4' energy: -20.428 flat angles C4'-P-C4' energy: -23.349 flat angles P-C4'-P energy: -9.007 tors. eta vs tors. theta energy: -2.056 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: 3 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -398.590087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.590087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.590087 (E_RNA) where: Base-Base interactions energy: -267.871 where: short stacking energy: -119.727 Base-Backbone interact. energy: -0.663 local terms energy: -130.056395 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -35.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -382.991563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.991563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.991563 (E_RNA) where: Base-Base interactions energy: -256.612 where: short stacking energy: -113.176 Base-Backbone interact. energy: -0.157 local terms energy: -126.222818 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -33.222 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: 3, replica: 7 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -378.083288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.083288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.083288 (E_RNA) where: Base-Base interactions energy: -256.397 where: short stacking energy: -116.789 Base-Backbone interact. energy: -0.016 local terms energy: -121.670349 where: bonds (distance) C4'-P energy: -18.931 bonds (distance) P-C4' energy: -22.425 flat angles C4'-P-C4' energy: -24.013 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -35.765 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: 4, replica: 10 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -380.923941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.923941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.923941 (E_RNA) where: Base-Base interactions energy: -260.247 where: short stacking energy: -117.022 Base-Backbone interact. energy: -0.001 local terms energy: -120.675919 where: bonds (distance) C4'-P energy: -15.172 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -22.301 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -36.768 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: 9 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -368.860080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.860080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.860080 (E_RNA) where: Base-Base interactions energy: -250.372 where: short stacking energy: -115.608 Base-Backbone interact. energy: -0.520 local terms energy: -117.967989 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -25.937 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -35.374 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: 6, replica: 8 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -322.243130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.243130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.243130 (E_RNA) where: Base-Base interactions energy: -213.394 where: short stacking energy: -87.679 Base-Backbone interact. energy: -0.053 local terms energy: -108.796416 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -23.346 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -28.086 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: 7, replica: 5 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -284.650882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.650882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.650882 (E_RNA) where: Base-Base interactions energy: -187.220 where: short stacking energy: -69.827 Base-Backbone interact. energy: -0.083 local terms energy: -97.347827 where: bonds (distance) C4'-P energy: -18.025 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -25.876 flat angles P-C4'-P energy: -13.700 tors. eta vs tors. theta energy: -18.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -153.918624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.918624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.918624 (E_RNA) where: Base-Base interactions energy: -73.541 where: short stacking energy: -44.614 Base-Backbone interact. energy: -0.330 local terms energy: -80.047904 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -19.624 flat angles C4'-P-C4' energy: -14.521 flat angles P-C4'-P energy: -16.028 tors. eta vs tors. theta energy: -6.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -106.894383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.894383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.894383 (E_RNA) where: Base-Base interactions energy: -40.104 where: short stacking energy: -37.094 Base-Backbone interact. energy: -0.326 local terms energy: -66.464723 where: bonds (distance) C4'-P energy: -14.486 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -19.575 flat angles P-C4'-P energy: -9.260 tors. eta vs tors. theta energy: -1.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -110.647253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.647253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.647253 (E_RNA) where: Base-Base interactions energy: -47.580 where: short stacking energy: -25.151 Base-Backbone interact. energy: -0.373 local terms energy: -62.693994 where: bonds (distance) C4'-P energy: -15.212 bonds (distance) P-C4' energy: -18.008 flat angles C4'-P-C4' energy: -17.204 flat angles P-C4'-P energy: -13.712 tors. eta vs tors. theta energy: 1.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -393.462009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.462009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.462009 (E_RNA) where: Base-Base interactions energy: -265.488 where: short stacking energy: -116.835 Base-Backbone interact. energy: 1.302 local terms energy: -129.276117 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -38.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -386.802746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.802746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.802746 (E_RNA) where: Base-Base interactions energy: -261.584 where: short stacking energy: -122.381 Base-Backbone interact. energy: -0.010 local terms energy: -125.209139 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -33.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -381.510637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.510637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.510637 (E_RNA) where: Base-Base interactions energy: -258.566 where: short stacking energy: -120.031 Base-Backbone interact. energy: -0.009 local terms energy: -122.935361 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -19.856 flat angles C4'-P-C4' energy: -23.241 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -36.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -373.143213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.143213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.143213 (E_RNA) where: Base-Base interactions energy: -252.934 where: short stacking energy: -112.807 Base-Backbone interact. energy: -0.791 local terms energy: -119.418261 where: bonds (distance) C4'-P energy: -15.971 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -25.101 flat angles P-C4'-P energy: -14.729 tors. eta vs tors. theta energy: -39.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -358.212634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.212634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.212634 (E_RNA) where: Base-Base interactions energy: -243.850 where: short stacking energy: -108.169 Base-Backbone interact. energy: 1.774 local terms energy: -116.136641 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -22.194 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -28.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -329.651942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.651942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.651942 (E_RNA) where: Base-Base interactions energy: -214.273 where: short stacking energy: -92.532 Base-Backbone interact. energy: -1.164 local terms energy: -114.214035 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -25.169 flat angles P-C4'-P energy: -10.245 tors. eta vs tors. theta energy: -32.951 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: 5 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -277.739021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.739021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.739021 (E_RNA) where: Base-Base interactions energy: -176.595 where: short stacking energy: -82.685 Base-Backbone interact. energy: -1.321 local terms energy: -99.823346 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -19.283 flat angles C4'-P-C4' energy: -21.098 flat angles P-C4'-P energy: -16.377 tors. eta vs tors. theta energy: -21.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -119.888575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.888575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.888575 (E_RNA) where: Base-Base interactions energy: -45.971 where: short stacking energy: -45.836 Base-Backbone interact. energy: 0.946 local terms energy: -74.863996 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -15.381 flat angles C4'-P-C4' energy: -14.088 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -5.165 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: 9, replica: 1 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -113.182235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.182235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.182235 (E_RNA) where: Base-Base interactions energy: -37.202 where: short stacking energy: -35.065 Base-Backbone interact. energy: -0.137 local terms energy: -75.843029 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -18.271 flat angles P-C4'-P energy: -14.790 tors. eta vs tors. theta energy: -1.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -104.937468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.937468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.937468 (E_RNA) where: Base-Base interactions energy: -38.110 where: short stacking energy: -23.348 Base-Backbone interact. energy: -0.440 local terms energy: -66.387512 where: bonds (distance) C4'-P energy: -20.333 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -16.915 flat angles P-C4'-P energy: -12.344 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: 1, replica: 6 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -391.397164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.397164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.397164 (E_RNA) where: Base-Base interactions energy: -264.662 where: short stacking energy: -119.424 Base-Backbone interact. energy: -0.022 local terms energy: -126.713496 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -19.272 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -34.821 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: 2, replica: 3 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -379.279279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.279279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.279279 (E_RNA) where: Base-Base interactions energy: -256.172 where: short stacking energy: -118.838 Base-Backbone interact. energy: -0.938 local terms energy: -122.169102 where: bonds (distance) C4'-P energy: -18.402 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -14.384 tors. eta vs tors. theta energy: -39.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -376.712020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.712020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.712020 (E_RNA) where: Base-Base interactions energy: -254.225 where: short stacking energy: -119.293 Base-Backbone interact. energy: -0.711 local terms energy: -121.776007 where: bonds (distance) C4'-P energy: -16.286 bonds (distance) P-C4' energy: -19.265 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -37.946 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: 4, replica: 10 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -368.444334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.444334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.444334 (E_RNA) where: Base-Base interactions energy: -251.972 where: short stacking energy: -116.619 Base-Backbone interact. energy: -0.802 local terms energy: -115.669923 where: bonds (distance) C4'-P energy: -16.637 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -25.453 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: -35.436 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: 5, replica: 8 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -346.692058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.692058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.692058 (E_RNA) where: Base-Base interactions energy: -232.466 where: short stacking energy: -91.702 Base-Backbone interact. energy: -0.131 local terms energy: -114.095135 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -21.512 flat angles P-C4'-P energy: -13.682 tors. eta vs tors. theta energy: -31.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -354.242009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.242009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.242009 (E_RNA) where: Base-Base interactions energy: -248.123 where: short stacking energy: -108.708 Base-Backbone interact. energy: -0.081 local terms energy: -106.037795 where: bonds (distance) C4'-P energy: -18.092 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -21.278 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: -30.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -277.564780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.564780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.564780 (E_RNA) where: Base-Base interactions energy: -175.896 where: short stacking energy: -70.464 Base-Backbone interact. energy: -0.854 local terms energy: -100.814272 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -23.703 flat angles P-C4'-P energy: -15.090 tors. eta vs tors. theta energy: -18.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -118.053706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.053706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.053706 (E_RNA) where: Base-Base interactions energy: -43.239 where: short stacking energy: -43.239 Base-Backbone interact. energy: -0.042 local terms energy: -74.772195 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -16.801 flat angles P-C4'-P energy: -9.172 tors. eta vs tors. theta energy: -6.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -110.425775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.425775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.425775 (E_RNA) where: Base-Base interactions energy: -44.873 where: short stacking energy: -41.754 Base-Backbone interact. energy: -0.380 local terms energy: -65.172695 where: bonds (distance) C4'-P energy: -17.292 bonds (distance) P-C4' energy: -18.953 flat angles C4'-P-C4' energy: -14.849 flat angles P-C4'-P energy: -12.604 tors. eta vs tors. theta energy: -1.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -103.840688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.840688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.840688 (E_RNA) where: Base-Base interactions energy: -43.071 where: short stacking energy: -40.866 Base-Backbone interact. energy: 0.001 local terms energy: -60.771581 where: bonds (distance) C4'-P energy: -10.124 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -23.957 flat angles P-C4'-P energy: -6.052 tors. eta vs tors. theta energy: 3.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -390.955928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.955928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.955928 (E_RNA) where: Base-Base interactions energy: -271.964 where: short stacking energy: -117.730 Base-Backbone interact. energy: -0.096 local terms energy: -118.895985 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -22.345 flat angles P-C4'-P energy: -13.556 tors. eta vs tors. theta energy: -34.685 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: 2, replica: 3 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -378.075429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.075429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.075429 (E_RNA) where: Base-Base interactions energy: -256.325 where: short stacking energy: -116.283 Base-Backbone interact. energy: 0.300 local terms energy: -122.050796 where: bonds (distance) C4'-P energy: -24.838 bonds (distance) P-C4' energy: -18.929 flat angles C4'-P-C4' energy: -23.000 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: -39.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -367.106125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.106125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.106125 (E_RNA) where: Base-Base interactions energy: -242.558 where: short stacking energy: -103.636 Base-Backbone interact. energy: 0.535 local terms energy: -125.083011 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -33.669 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: 4, replica: 10 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -365.768105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.768105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.768105 (E_RNA) where: Base-Base interactions energy: -249.040 where: short stacking energy: -109.089 Base-Backbone interact. energy: -0.046 local terms energy: -116.681467 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -24.268 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -33.256 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: 8 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -328.431784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.431784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.431784 (E_RNA) where: Base-Base interactions energy: -217.506 where: short stacking energy: -88.022 Base-Backbone interact. energy: -0.087 local terms energy: -110.838910 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -23.415 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: -26.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -355.144726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.144726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.144726 (E_RNA) where: Base-Base interactions energy: -241.872 where: short stacking energy: -96.696 Base-Backbone interact. energy: -0.259 local terms energy: -113.013746 where: bonds (distance) C4'-P energy: -15.438 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -25.403 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -31.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -278.543175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.543175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.543175 (E_RNA) where: Base-Base interactions energy: -177.770 where: short stacking energy: -74.079 Base-Backbone interact. energy: -0.149 local terms energy: -100.623497 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -19.789 flat angles C4'-P-C4' energy: -19.967 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -20.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -112.558800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.558800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.558800 (E_RNA) where: Base-Base interactions energy: -34.980 where: short stacking energy: -24.172 Base-Backbone interact. energy: -0.607 local terms energy: -76.971705 where: bonds (distance) C4'-P energy: -19.713 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -20.518 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: 5.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -111.864505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.864505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.864505 (E_RNA) where: Base-Base interactions energy: -41.773 where: short stacking energy: -37.630 Base-Backbone interact. energy: -1.454 local terms energy: -68.637768 where: bonds (distance) C4'-P energy: -16.728 bonds (distance) P-C4' energy: -18.048 flat angles C4'-P-C4' energy: -18.419 flat angles P-C4'-P energy: -9.224 tors. eta vs tors. theta energy: -6.218 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: 10, replica: 1 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -108.720862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.720862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.720862 (E_RNA) where: Base-Base interactions energy: -38.676 where: short stacking energy: -28.706 Base-Backbone interact. energy: -1.224 local terms energy: -68.819940 where: bonds (distance) C4'-P energy: -18.642 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -18.269 flat angles P-C4'-P energy: -5.421 tors. eta vs tors. theta energy: -1.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -395.470341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.470341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.470341 (E_RNA) where: Base-Base interactions energy: -268.166 where: short stacking energy: -119.378 Base-Backbone interact. energy: 0.356 local terms energy: -127.660200 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -37.976 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: 2, replica: 3 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -385.433287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.433287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.433287 (E_RNA) where: Base-Base interactions energy: -259.287 where: short stacking energy: -119.798 Base-Backbone interact. energy: -0.064 local terms energy: -126.082376 where: bonds (distance) C4'-P energy: -17.977 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -37.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -395.896241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.896241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.896241 (E_RNA) where: Base-Base interactions energy: -262.244 where: short stacking energy: -115.973 Base-Backbone interact. energy: -0.692 local terms energy: -132.960081 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -38.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -365.235669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.235669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.235669 (E_RNA) where: Base-Base interactions energy: -246.230 where: short stacking energy: -113.376 Base-Backbone interact. energy: -0.012 local terms energy: -118.994031 where: bonds (distance) C4'-P energy: -17.202 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -21.875 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -35.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -363.605437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.605437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.605437 (E_RNA) where: Base-Base interactions energy: -250.682 where: short stacking energy: -103.662 Base-Backbone interact. energy: -0.002 local terms energy: -112.921648 where: bonds (distance) C4'-P energy: -15.533 bonds (distance) P-C4' energy: -20.008 flat angles C4'-P-C4' energy: -25.675 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -34.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -314.828712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.828712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.828712 (E_RNA) where: Base-Base interactions energy: -214.373 where: short stacking energy: -80.124 Base-Backbone interact. energy: -0.216 local terms energy: -100.239463 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -19.649 flat angles C4'-P-C4' energy: -20.621 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -23.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -284.349872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.349872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.349872 (E_RNA) where: Base-Base interactions energy: -186.839 where: short stacking energy: -80.510 Base-Backbone interact. energy: -0.448 local terms energy: -97.063009 where: bonds (distance) C4'-P energy: -18.938 bonds (distance) P-C4' energy: -22.016 flat angles C4'-P-C4' energy: -20.577 flat angles P-C4'-P energy: -11.892 tors. eta vs tors. theta energy: -23.640 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: 8, replica: 2 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -126.744045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.744045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.744045 (E_RNA) where: Base-Base interactions energy: -52.057 where: short stacking energy: -40.195 Base-Backbone interact. energy: -1.361 local terms energy: -73.326385 where: bonds (distance) C4'-P energy: -19.216 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -15.422 flat angles P-C4'-P energy: -12.641 tors. eta vs tors. theta energy: -4.127 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: 1 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -121.622187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.622187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.622187 (E_RNA) where: Base-Base interactions energy: -47.717 where: short stacking energy: -44.592 Base-Backbone interact. energy: -0.404 local terms energy: -73.501544 where: bonds (distance) C4'-P energy: -16.194 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -20.217 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: 1.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -116.404946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.404946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.404946 (E_RNA) where: Base-Base interactions energy: -40.505 where: short stacking energy: -39.645 Base-Backbone interact. energy: -0.018 local terms energy: -75.882203 where: bonds (distance) C4'-P energy: -16.664 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -19.631 flat angles P-C4'-P energy: -9.678 tors. eta vs tors. theta energy: -6.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -395.066522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.066522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.066522 (E_RNA) where: Base-Base interactions energy: -263.943 where: short stacking energy: -116.355 Base-Backbone interact. energy: -0.083 local terms energy: -131.040487 where: bonds (distance) C4'-P energy: -24.316 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -24.944 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -34.823 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: 10 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -393.748356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.748356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.748356 (E_RNA) where: Base-Base interactions energy: -260.598 where: short stacking energy: -117.924 Base-Backbone interact. energy: -0.125 local terms energy: -133.025076 where: bonds (distance) C4'-P energy: -27.492 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -39.473 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: 3 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -374.864338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.864338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.864338 (E_RNA) where: Base-Base interactions energy: -249.871 where: short stacking energy: -115.530 Base-Backbone interact. energy: -0.677 local terms energy: -124.316264 where: bonds (distance) C4'-P energy: -22.631 bonds (distance) P-C4' energy: -20.635 flat angles C4'-P-C4' energy: -25.408 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -36.868 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: 4, replica: 7 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -357.227951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.227951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.227951 (E_RNA) where: Base-Base interactions energy: -240.419 where: short stacking energy: -107.430 Base-Backbone interact. energy: -0.169 local terms energy: -116.640935 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -24.134 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -30.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -373.982859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.982859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.982859 (E_RNA) where: Base-Base interactions energy: -256.473 where: short stacking energy: -113.703 Base-Backbone interact. energy: -0.529 local terms energy: -116.981294 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -20.466 flat angles C4'-P-C4' energy: -24.883 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -30.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -277.750010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.750010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.750010 (E_RNA) where: Base-Base interactions energy: -182.538 where: short stacking energy: -85.978 Base-Backbone interact. energy: -0.129 local terms energy: -95.082731 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -21.488 flat angles C4'-P-C4' energy: -20.068 flat angles P-C4'-P energy: -12.505 tors. eta vs tors. theta energy: -23.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -299.453569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.453569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.453569 (E_RNA) where: Base-Base interactions energy: -202.743 where: short stacking energy: -83.238 Base-Backbone interact. energy: -0.053 local terms energy: -96.657813 where: bonds (distance) C4'-P energy: -21.480 bonds (distance) P-C4' energy: -16.472 flat angles C4'-P-C4' energy: -23.133 flat angles P-C4'-P energy: -9.471 tors. eta vs tors. theta energy: -26.102 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: 1 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -129.401728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.401728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.401728 (E_RNA) where: Base-Base interactions energy: -48.463 where: short stacking energy: -39.975 Base-Backbone interact. energy: -4.608 local terms energy: -76.330634 where: bonds (distance) C4'-P energy: -13.203 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -19.344 flat angles P-C4'-P energy: -13.282 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: 2 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -109.131055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.131055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.131055 (E_RNA) where: Base-Base interactions energy: -39.957 where: short stacking energy: -32.447 Base-Backbone interact. energy: 0.673 local terms energy: -69.847768 where: bonds (distance) C4'-P energy: -17.634 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -15.827 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: 1.549 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: 10, replica: 4 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -107.451116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.451116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.451116 (E_RNA) where: Base-Base interactions energy: -37.021 where: short stacking energy: -28.154 Base-Backbone interact. energy: -2.134 local terms energy: -68.295974 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -15.915 flat angles P-C4'-P energy: -4.890 tors. eta vs tors. theta energy: -7.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -397.054032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.054032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.054032 (E_RNA) where: Base-Base interactions energy: -270.521 where: short stacking energy: -124.183 Base-Backbone interact. energy: -0.046 local terms energy: -126.486973 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -24.637 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -36.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -387.389030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.389030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.389030 (E_RNA) where: Base-Base interactions energy: -270.439 where: short stacking energy: -120.023 Base-Backbone interact. energy: -0.478 local terms energy: -116.472259 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -24.339 flat angles P-C4'-P energy: -13.420 tors. eta vs tors. theta energy: -33.335 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: 3 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -371.026068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.026068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.026068 (E_RNA) where: Base-Base interactions energy: -250.552 where: short stacking energy: -113.740 Base-Backbone interact. energy: -0.012 local terms energy: -120.462239 where: bonds (distance) C4'-P energy: -14.440 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -23.506 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -34.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -366.407116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.407116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.407116 (E_RNA) where: Base-Base interactions energy: -244.258 where: short stacking energy: -105.877 Base-Backbone interact. energy: -0.083 local terms energy: -122.066632 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -24.415 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -32.933 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: 5, replica: 9 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -350.478056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.478056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.478056 (E_RNA) where: Base-Base interactions energy: -247.327 where: short stacking energy: -102.815 Base-Backbone interact. energy: -0.197 local terms energy: -102.954589 where: bonds (distance) C4'-P energy: -14.418 bonds (distance) P-C4' energy: -16.063 flat angles C4'-P-C4' energy: -24.157 flat angles P-C4'-P energy: -12.453 tors. eta vs tors. theta energy: -35.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -301.661496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.661496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.661496 (E_RNA) where: Base-Base interactions energy: -202.644 where: short stacking energy: -87.597 Base-Backbone interact. energy: 0.439 local terms energy: -99.456823 where: bonds (distance) C4'-P energy: -16.021 bonds (distance) P-C4' energy: -20.854 flat angles C4'-P-C4' energy: -20.781 flat angles P-C4'-P energy: -16.203 tors. eta vs tors. theta energy: -25.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -305.708685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.708685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.708685 (E_RNA) where: Base-Base interactions energy: -207.027 where: short stacking energy: -88.051 Base-Backbone interact. energy: -0.132 local terms energy: -98.550445 where: bonds (distance) C4'-P energy: -16.496 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -23.508 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -19.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -119.056174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.056174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.056174 (E_RNA) where: Base-Base interactions energy: -40.826 where: short stacking energy: -39.179 Base-Backbone interact. energy: -0.222 local terms energy: -78.008631 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -17.898 flat angles C4'-P-C4' energy: -19.994 flat angles P-C4'-P energy: -10.887 tors. eta vs tors. theta energy: -5.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -120.599776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.599776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.599776 (E_RNA) where: Base-Base interactions energy: -50.175 where: short stacking energy: -37.784 Base-Backbone interact. energy: -0.091 local terms energy: -70.333525 where: bonds (distance) C4'-P energy: -17.932 bonds (distance) P-C4' energy: -20.410 flat angles C4'-P-C4' energy: -19.081 flat angles P-C4'-P energy: -5.933 tors. eta vs tors. theta energy: -6.979 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: 10, replica: 2 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -105.988166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.988166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.988166 (E_RNA) where: Base-Base interactions energy: -49.448 where: short stacking energy: -33.164 Base-Backbone interact. energy: -0.728 local terms energy: -55.812099 where: bonds (distance) C4'-P energy: -17.217 bonds (distance) P-C4' energy: -17.236 flat angles C4'-P-C4' energy: -17.410 flat angles P-C4'-P energy: -4.676 tors. eta vs tors. theta energy: 0.727 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: 10 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -390.606208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.606208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.606208 (E_RNA) where: Base-Base interactions energy: -271.897 where: short stacking energy: -110.759 Base-Backbone interact. energy: -0.001 local terms energy: -118.708546 where: bonds (distance) C4'-P energy: -16.650 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -21.312 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -33.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -388.559408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.559408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.559408 (E_RNA) where: Base-Base interactions energy: -266.987 where: short stacking energy: -118.210 Base-Backbone interact. energy: -0.003 local terms energy: -121.569154 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -22.721 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -36.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -378.639917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.639917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.639917 (E_RNA) where: Base-Base interactions energy: -256.627 where: short stacking energy: -109.123 Base-Backbone interact. energy: -0.978 local terms energy: -121.034432 where: bonds (distance) C4'-P energy: -18.659 bonds (distance) P-C4' energy: -23.099 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -36.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -364.929508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.929508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.929508 (E_RNA) where: Base-Base interactions energy: -242.893 where: short stacking energy: -110.594 Base-Backbone interact. energy: -0.061 local terms energy: -121.975016 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -18.875 flat angles C4'-P-C4' energy: -23.987 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -35.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -353.471405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.471405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.471405 (E_RNA) where: Base-Base interactions energy: -234.110 where: short stacking energy: -105.604 Base-Backbone interact. energy: -1.381 local terms energy: -117.979896 where: bonds (distance) C4'-P energy: -21.409 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -21.260 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -30.841 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: 8 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -323.926508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.926508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.926508 (E_RNA) where: Base-Base interactions energy: -218.539 where: short stacking energy: -95.456 Base-Backbone interact. energy: 0.407 local terms energy: -105.794931 where: bonds (distance) C4'-P energy: -17.460 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -21.965 flat angles P-C4'-P energy: -16.388 tors. eta vs tors. theta energy: -28.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -299.752412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.752412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.752412 (E_RNA) where: Base-Base interactions energy: -203.446 where: short stacking energy: -86.250 Base-Backbone interact. energy: -0.451 local terms energy: -95.855787 where: bonds (distance) C4'-P energy: -14.629 bonds (distance) P-C4' energy: -19.143 flat angles C4'-P-C4' energy: -21.615 flat angles P-C4'-P energy: -13.096 tors. eta vs tors. theta energy: -27.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -122.551082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.551082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.551082 (E_RNA) where: Base-Base interactions energy: -47.145 where: short stacking energy: -47.145 Base-Backbone interact. energy: -0.267 local terms energy: -75.139263 where: bonds (distance) C4'-P energy: -14.706 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -17.511 flat angles P-C4'-P energy: -11.766 tors. eta vs tors. theta energy: -6.272 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: 9, replica: 4 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -117.052099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.052099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.052099 (E_RNA) where: Base-Base interactions energy: -47.363 where: short stacking energy: -41.821 Base-Backbone interact. energy: -0.270 local terms energy: -69.419248 where: bonds (distance) C4'-P energy: -19.195 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -8.628 flat angles P-C4'-P energy: -11.739 tors. eta vs tors. theta energy: -6.896 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: 2 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -112.446574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.446574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.446574 (E_RNA) where: Base-Base interactions energy: -41.420 where: short stacking energy: -38.072 Base-Backbone interact. energy: -0.140 local terms energy: -70.886560 where: bonds (distance) C4'-P energy: -18.229 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -19.439 flat angles P-C4'-P energy: -7.477 tors. eta vs tors. theta energy: -3.076 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: 3 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -391.810735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.810735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.810735 (E_RNA) where: Base-Base interactions energy: -254.445 where: short stacking energy: -116.015 Base-Backbone interact. energy: -1.004 local terms energy: -136.362059 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -24.864 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -37.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -377.721918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.721918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.721918 (E_RNA) where: Base-Base interactions energy: -249.761 where: short stacking energy: -116.646 Base-Backbone interact. energy: 0.102 local terms energy: -128.062883 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -35.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -381.707103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.707103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.707103 (E_RNA) where: Base-Base interactions energy: -259.594 where: short stacking energy: -118.250 Base-Backbone interact. energy: -0.097 local terms energy: -122.016541 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -24.415 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -35.528 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: 7 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -365.164590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.164590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.164590 (E_RNA) where: Base-Base interactions energy: -244.964 where: short stacking energy: -104.879 Base-Backbone interact. energy: -0.617 local terms energy: -119.583243 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -22.608 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -34.630 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: 5, replica: 9 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -355.212188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.212188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.212188 (E_RNA) where: Base-Base interactions energy: -236.227 where: short stacking energy: -103.559 Base-Backbone interact. energy: -0.894 local terms energy: -118.091312 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -19.324 flat angles C4'-P-C4' energy: -25.473 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -34.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -329.818508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.818508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.818508 (E_RNA) where: Base-Base interactions energy: -227.580 where: short stacking energy: -87.568 Base-Backbone interact. energy: -0.029 local terms energy: -102.209396 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -19.542 flat angles C4'-P-C4' energy: -20.961 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: -23.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -305.577922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.577922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.577922 (E_RNA) where: Base-Base interactions energy: -203.261 where: short stacking energy: -93.731 Base-Backbone interact. energy: -0.934 local terms energy: -101.382798 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -19.271 flat angles P-C4'-P energy: -8.253 tors. eta vs tors. theta energy: -29.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -134.812678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.812678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.812678 (E_RNA) where: Base-Base interactions energy: -69.822 where: short stacking energy: -40.142 Base-Backbone interact. energy: -0.299 local terms energy: -64.691640 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -16.715 flat angles C4'-P-C4' energy: -16.718 flat angles P-C4'-P energy: -10.387 tors. eta vs tors. theta energy: -1.900 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: 9, replica: 2 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -109.675914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.675914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.675914 (E_RNA) where: Base-Base interactions energy: -36.850 where: short stacking energy: -34.117 Base-Backbone interact. energy: -1.028 local terms energy: -71.797058 where: bonds (distance) C4'-P energy: -17.561 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -17.144 flat angles P-C4'-P energy: -15.218 tors. eta vs tors. theta energy: 0.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -108.054684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.054684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.054684 (E_RNA) where: Base-Base interactions energy: -34.489 where: short stacking energy: -33.170 Base-Backbone interact. energy: 1.224 local terms energy: -74.789788 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -18.413 flat angles C4'-P-C4' energy: -19.098 flat angles P-C4'-P energy: -12.185 tors. eta vs tors. theta energy: -5.814 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: 1, replica: 3 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -395.835951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.835951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.835951 (E_RNA) where: Base-Base interactions energy: -261.567 where: short stacking energy: -124.259 Base-Backbone interact. energy: -0.337 local terms energy: -133.931541 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -37.416 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: 2, replica: 10 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -385.257280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.257280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.257280 (E_RNA) where: Base-Base interactions energy: -262.517 where: short stacking energy: -124.236 Base-Backbone interact. energy: -0.001 local terms energy: -122.738735 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -23.496 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -36.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -383.521501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.521501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.521501 (E_RNA) where: Base-Base interactions energy: -252.277 where: short stacking energy: -113.263 Base-Backbone interact. energy: -0.008 local terms energy: -131.237374 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -37.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -368.581341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.581341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.581341 (E_RNA) where: Base-Base interactions energy: -253.559 where: short stacking energy: -116.394 Base-Backbone interact. energy: -0.002 local terms energy: -115.020361 where: bonds (distance) C4'-P energy: -19.138 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -21.406 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -33.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -364.965210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.965210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.965210 (E_RNA) where: Base-Base interactions energy: -248.292 where: short stacking energy: -115.778 Base-Backbone interact. energy: -0.524 local terms energy: -116.149187 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -12.971 tors. eta vs tors. theta energy: -34.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -319.449970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.449970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.449970 (E_RNA) where: Base-Base interactions energy: -224.108 where: short stacking energy: -88.150 Base-Backbone interact. energy: -0.261 local terms energy: -95.080122 where: bonds (distance) C4'-P energy: -18.928 bonds (distance) P-C4' energy: -19.257 flat angles C4'-P-C4' energy: -18.304 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -20.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -299.370156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.370156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.370156 (E_RNA) where: Base-Base interactions energy: -194.841 where: short stacking energy: -80.818 Base-Backbone interact. energy: -0.031 local terms energy: -104.497724 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -19.858 flat angles P-C4'-P energy: -14.478 tors. eta vs tors. theta energy: -26.522 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: 2 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -131.271238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.271238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.271238 (E_RNA) where: Base-Base interactions energy: -56.955 where: short stacking energy: -50.514 Base-Backbone interact. energy: 0.505 local terms energy: -74.821399 where: bonds (distance) C4'-P energy: -14.331 bonds (distance) P-C4' energy: -19.187 flat angles C4'-P-C4' energy: -18.758 flat angles P-C4'-P energy: -14.582 tors. eta vs tors. theta energy: -7.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -112.023048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.023048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.023048 (E_RNA) where: Base-Base interactions energy: -39.545 where: short stacking energy: -33.933 Base-Backbone interact. energy: -0.104 local terms energy: -72.373276 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -16.834 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: 1.205 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: 10, replica: 4 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -110.816727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.816727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.816727 (E_RNA) where: Base-Base interactions energy: -36.038 where: short stacking energy: -35.987 Base-Backbone interact. energy: -0.508 local terms energy: -74.270916 where: bonds (distance) C4'-P energy: -16.909 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -25.753 flat angles P-C4'-P energy: -5.175 tors. eta vs tors. theta energy: -2.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -392.756577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.756577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.756577 (E_RNA) where: Base-Base interactions energy: -268.033 where: short stacking energy: -122.924 Base-Backbone interact. energy: -0.670 local terms energy: -124.053774 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -19.758 flat angles C4'-P-C4' energy: -25.433 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -38.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -376.083608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.083608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.083608 (E_RNA) where: Base-Base interactions energy: -257.343 where: short stacking energy: -109.344 Base-Backbone interact. energy: -0.172 local terms energy: -118.568666 where: bonds (distance) C4'-P energy: -24.473 bonds (distance) P-C4' energy: -25.605 flat angles C4'-P-C4' energy: -23.679 flat angles P-C4'-P energy: -11.873 tors. eta vs tors. theta energy: -32.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -382.823409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.823409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.823409 (E_RNA) where: Base-Base interactions energy: -267.507 where: short stacking energy: -118.795 Base-Backbone interact. energy: -0.002 local terms energy: -115.314719 where: bonds (distance) C4'-P energy: -17.254 bonds (distance) P-C4' energy: -18.098 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -39.133 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: 6 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -370.176768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.176768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.176768 (E_RNA) where: Base-Base interactions energy: -248.309 where: short stacking energy: -112.333 Base-Backbone interact. energy: -0.071 local terms energy: -121.796225 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -21.724 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -36.678 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: 5, replica: 9 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -368.690998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.690998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.690998 (E_RNA) where: Base-Base interactions energy: -259.621 where: short stacking energy: -117.853 Base-Backbone interact. energy: -0.481 local terms energy: -108.589255 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -19.513 flat angles C4'-P-C4' energy: -17.076 flat angles P-C4'-P energy: -10.251 tors. eta vs tors. theta energy: -37.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -325.658214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.658214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.658214 (E_RNA) where: Base-Base interactions energy: -221.479 where: short stacking energy: -93.533 Base-Backbone interact. energy: 0.894 local terms energy: -105.073016 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -20.741 flat angles C4'-P-C4' energy: -22.967 flat angles P-C4'-P energy: -15.158 tors. eta vs tors. theta energy: -26.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -294.311066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.311066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.311066 (E_RNA) where: Base-Base interactions energy: -187.009 where: short stacking energy: -100.311 Base-Backbone interact. energy: -0.101 local terms energy: -107.201590 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -16.536 flat angles C4'-P-C4' energy: -23.450 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -25.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -117.440867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.440867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.440867 (E_RNA) where: Base-Base interactions energy: -30.988 where: short stacking energy: -22.272 Base-Backbone interact. energy: -0.308 local terms energy: -86.144979 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -23.825 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -5.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -119.975428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.975428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.975428 (E_RNA) where: Base-Base interactions energy: -33.879 where: short stacking energy: -33.879 Base-Backbone interact. energy: -0.141 local terms energy: -85.956149 where: bonds (distance) C4'-P energy: -22.548 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -20.416 flat angles P-C4'-P energy: -13.821 tors. eta vs tors. theta energy: -8.001 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: 10, replica: 4 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -103.638070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.638070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.638070 (E_RNA) where: Base-Base interactions energy: -32.516 where: short stacking energy: -32.516 Base-Backbone interact. energy: -0.116 local terms energy: -71.006034 where: bonds (distance) C4'-P energy: -23.206 bonds (distance) P-C4' energy: -19.625 flat angles C4'-P-C4' energy: -17.385 flat angles P-C4'-P energy: -8.791 tors. eta vs tors. theta energy: -1.998 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: 1, replica: 3 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -393.682134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.682134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.682134 (E_RNA) where: Base-Base interactions energy: -266.934 where: short stacking energy: -121.177 Base-Backbone interact. energy: -0.440 local terms energy: -126.308201 where: bonds (distance) C4'-P energy: -21.599 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -37.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -388.056381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.056381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.056381 (E_RNA) where: Base-Base interactions energy: -263.549 where: short stacking energy: -118.081 Base-Backbone interact. energy: -0.220 local terms energy: -124.287677 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -14.047 tors. eta vs tors. theta energy: -36.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -377.785736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.785736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.785736 (E_RNA) where: Base-Base interactions energy: -261.348 where: short stacking energy: -119.432 Base-Backbone interact. energy: -1.397 local terms energy: -115.040430 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -18.586 flat angles C4'-P-C4' energy: -23.551 flat angles P-C4'-P energy: -12.733 tors. eta vs tors. theta energy: -37.304 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: 6 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -367.335017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.335017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.335017 (E_RNA) where: Base-Base interactions energy: -254.530 where: short stacking energy: -115.345 Base-Backbone interact. energy: -0.575 local terms energy: -112.230230 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -18.488 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -32.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -355.441624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.441624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.441624 (E_RNA) where: Base-Base interactions energy: -245.093 where: short stacking energy: -106.029 Base-Backbone interact. energy: -0.017 local terms energy: -110.331531 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -20.119 flat angles C4'-P-C4' energy: -21.520 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -30.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -303.033902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.033902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.033902 (E_RNA) where: Base-Base interactions energy: -202.091 where: short stacking energy: -78.948 Base-Backbone interact. energy: -1.158 local terms energy: -99.784746 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -21.713 flat angles P-C4'-P energy: -10.330 tors. eta vs tors. theta energy: -24.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -313.946782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.946782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.946782 (E_RNA) where: Base-Base interactions energy: -202.721 where: short stacking energy: -92.409 Base-Backbone interact. energy: -0.694 local terms energy: -110.531872 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -20.617 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: -29.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -123.295995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.295995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.295995 (E_RNA) where: Base-Base interactions energy: -55.042 where: short stacking energy: -33.271 Base-Backbone interact. energy: -0.077 local terms energy: -68.176466 where: bonds (distance) C4'-P energy: -15.458 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -21.905 flat angles P-C4'-P energy: -7.521 tors. eta vs tors. theta energy: -1.635 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: 2 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -118.158609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.158609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.158609 (E_RNA) where: Base-Base interactions energy: -51.218 where: short stacking energy: -40.242 Base-Backbone interact. energy: -0.589 local terms energy: -66.351686 where: bonds (distance) C4'-P energy: -9.644 bonds (distance) P-C4' energy: -21.530 flat angles C4'-P-C4' energy: -13.562 flat angles P-C4'-P energy: -15.274 tors. eta vs tors. theta energy: -6.342 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: 10, replica: 4 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -107.428162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.428162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.428162 (E_RNA) where: Base-Base interactions energy: -35.339 where: short stacking energy: -25.556 Base-Backbone interact. energy: 0.156 local terms energy: -72.244223 where: bonds (distance) C4'-P energy: -14.647 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -23.364 flat angles P-C4'-P energy: -8.323 tors. eta vs tors. theta energy: -2.410 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: 334 Temperature: 0.900000 Total energy: -388.496537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.496537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.496537 (E_RNA) where: Base-Base interactions energy: -265.552 where: short stacking energy: -119.920 Base-Backbone interact. energy: -1.298 local terms energy: -121.646345 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -19.757 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -36.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -385.875420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.875420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.875420 (E_RNA) where: Base-Base interactions energy: -263.546 where: short stacking energy: -125.658 Base-Backbone interact. energy: -0.005 local terms energy: -122.323975 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -24.956 flat angles P-C4'-P energy: -13.718 tors. eta vs tors. theta energy: -39.196 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: 6 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -374.144586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.144586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.144586 (E_RNA) where: Base-Base interactions energy: -252.574 where: short stacking energy: -113.523 Base-Backbone interact. energy: -0.280 local terms energy: -121.291217 where: bonds (distance) C4'-P energy: -17.175 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -24.401 flat angles P-C4'-P energy: -16.926 tors. eta vs tors. theta energy: -38.285 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: 10 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -372.163759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.163759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.163759 (E_RNA) where: Base-Base interactions energy: -245.886 where: short stacking energy: -111.570 Base-Backbone interact. energy: -0.304 local terms energy: -125.973544 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -20.212 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -35.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -356.836950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.836950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.836950 (E_RNA) where: Base-Base interactions energy: -242.591 where: short stacking energy: -103.568 Base-Backbone interact. energy: -0.060 local terms energy: -114.186225 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -10.439 tors. eta vs tors. theta energy: -33.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -325.506763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.506763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.506763 (E_RNA) where: Base-Base interactions energy: -226.123 where: short stacking energy: -93.918 Base-Backbone interact. energy: -0.142 local terms energy: -99.241935 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -12.972 flat angles C4'-P-C4' energy: -25.050 flat angles P-C4'-P energy: -16.030 tors. eta vs tors. theta energy: -25.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -299.618264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.618264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.618264 (E_RNA) where: Base-Base interactions energy: -203.114 where: short stacking energy: -84.677 Base-Backbone interact. energy: -0.010 local terms energy: -96.493599 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -21.174 flat angles C4'-P-C4' energy: -22.175 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -17.623 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: 8, replica: 1 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -122.416078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.416078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.416078 (E_RNA) where: Base-Base interactions energy: -50.766 where: short stacking energy: -37.026 Base-Backbone interact. energy: -0.413 local terms energy: -71.236496 where: bonds (distance) C4'-P energy: -19.736 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -14.609 flat angles P-C4'-P energy: -13.544 tors. eta vs tors. theta energy: -3.444 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: 4 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -119.433487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.433487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.433487 (E_RNA) where: Base-Base interactions energy: -69.272 where: short stacking energy: -40.645 Base-Backbone interact. energy: 1.051 local terms energy: -51.211740 where: bonds (distance) C4'-P energy: -13.714 bonds (distance) P-C4' energy: -11.540 flat angles C4'-P-C4' energy: -14.738 flat angles P-C4'-P energy: -14.341 tors. eta vs tors. theta energy: 3.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -113.161481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.161481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.161481 (E_RNA) where: Base-Base interactions energy: -35.860 where: short stacking energy: -28.029 Base-Backbone interact. energy: -0.558 local terms energy: -76.743360 where: bonds (distance) C4'-P energy: -16.373 bonds (distance) P-C4' energy: -19.513 flat angles C4'-P-C4' energy: -21.879 flat angles P-C4'-P energy: -17.948 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: 1, replica: 7 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -399.777268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.777268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.777268 (E_RNA) where: Base-Base interactions energy: -278.854 where: short stacking energy: -121.625 Base-Backbone interact. energy: -1.553 local terms energy: -119.370703 where: bonds (distance) C4'-P energy: -18.075 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -14.565 tors. eta vs tors. theta energy: -36.399 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: 335 Temperature: 0.950000 Total energy: -374.620402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.620402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.620402 (E_RNA) where: Base-Base interactions energy: -245.853 where: short stacking energy: -112.079 Base-Backbone interact. energy: -0.002 local terms energy: -128.765644 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -35.354 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: 3 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -377.983645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.983645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.983645 (E_RNA) where: Base-Base interactions energy: -257.316 where: short stacking energy: -119.859 Base-Backbone interact. energy: -0.610 local terms energy: -120.057093 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -22.385 flat angles P-C4'-P energy: -14.873 tors. eta vs tors. theta energy: -32.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -379.305678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.305678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.305678 (E_RNA) where: Base-Base interactions energy: -261.302 where: short stacking energy: -115.941 Base-Backbone interact. energy: 0.321 local terms energy: -118.324214 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -23.351 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -32.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -351.120384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.120384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.120384 (E_RNA) where: Base-Base interactions energy: -245.063 where: short stacking energy: -105.835 Base-Backbone interact. energy: -0.152 local terms energy: -105.905283 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -16.431 flat angles C4'-P-C4' energy: -16.671 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -30.843 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: 8 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -319.409160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.409160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.409160 (E_RNA) where: Base-Base interactions energy: -219.324 where: short stacking energy: -83.923 Base-Backbone interact. energy: -0.087 local terms energy: -99.997540 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -14.905 flat angles C4'-P-C4' energy: -24.271 flat angles P-C4'-P energy: -11.592 tors. eta vs tors. theta energy: -27.286 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: 335 Temperature: 1.200000 Total energy: -248.710142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.710142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.710142 (E_RNA) where: Base-Base interactions energy: -167.719 where: short stacking energy: -66.442 Base-Backbone interact. energy: -0.573 local terms energy: -80.418210 where: bonds (distance) C4'-P energy: -18.282 bonds (distance) P-C4' energy: -20.904 flat angles C4'-P-C4' energy: -14.584 flat angles P-C4'-P energy: -12.018 tors. eta vs tors. theta energy: -14.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -121.359878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.359878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.359878 (E_RNA) where: Base-Base interactions energy: -55.911 where: short stacking energy: -47.651 Base-Backbone interact. energy: 2.092 local terms energy: -67.540921 where: bonds (distance) C4'-P energy: -16.841 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -17.751 flat angles P-C4'-P energy: -6.877 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: 9, replica: 1 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -131.522517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.522517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.522517 (E_RNA) where: Base-Base interactions energy: -64.952 where: short stacking energy: -35.977 Base-Backbone interact. energy: -0.338 local terms energy: -66.233199 where: bonds (distance) C4'-P energy: -16.914 bonds (distance) P-C4' energy: -14.251 flat angles C4'-P-C4' energy: -14.479 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: -4.646 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: 2 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -113.561017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.561017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.561017 (E_RNA) where: Base-Base interactions energy: -37.217 where: short stacking energy: -37.217 Base-Backbone interact. energy: -0.127 local terms energy: -76.217274 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -21.537 flat angles C4'-P-C4' energy: -17.685 flat angles P-C4'-P energy: -8.549 tors. eta vs tors. theta energy: -6.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -401.241888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.241888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.241888 (E_RNA) where: Base-Base interactions energy: -273.783 where: short stacking energy: -123.777 Base-Backbone interact. energy: -0.424 local terms energy: -127.035490 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -26.162 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -37.376 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: 6 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -382.175444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.175444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.175444 (E_RNA) where: Base-Base interactions energy: -267.736 where: short stacking energy: -121.678 Base-Backbone interact. energy: -0.004 local terms energy: -114.435196 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -24.370 flat angles P-C4'-P energy: -17.839 tors. eta vs tors. theta energy: -35.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -370.627704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.627704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.627704 (E_RNA) where: Base-Base interactions energy: -240.708 where: short stacking energy: -106.824 Base-Backbone interact. energy: -0.358 local terms energy: -129.561743 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -25.158 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -36.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -368.497583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.497583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.497583 (E_RNA) where: Base-Base interactions energy: -247.708 where: short stacking energy: -117.158 Base-Backbone interact. energy: -0.001 local terms energy: -120.789338 where: bonds (distance) C4'-P energy: -16.787 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -24.537 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -34.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -367.088056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.088056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.088056 (E_RNA) where: Base-Base interactions energy: -260.716 where: short stacking energy: -113.252 Base-Backbone interact. energy: -0.079 local terms energy: -106.292371 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -15.311 flat angles C4'-P-C4' energy: -25.011 flat angles P-C4'-P energy: -12.315 tors. eta vs tors. theta energy: -34.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -316.687938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.687938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.687938 (E_RNA) where: Base-Base interactions energy: -211.245 where: short stacking energy: -70.679 Base-Backbone interact. energy: -0.037 local terms energy: -105.405580 where: bonds (distance) C4'-P energy: -14.804 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -22.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -278.857136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.857136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.857136 (E_RNA) where: Base-Base interactions energy: -189.826 where: short stacking energy: -88.364 Base-Backbone interact. energy: 0.395 local terms energy: -89.425802 where: bonds (distance) C4'-P energy: -17.309 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -18.617 flat angles P-C4'-P energy: -11.848 tors. eta vs tors. theta energy: -22.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -114.576589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.576589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.576589 (E_RNA) where: Base-Base interactions energy: -44.140 where: short stacking energy: -36.594 Base-Backbone interact. energy: -0.232 local terms energy: -70.203746 where: bonds (distance) C4'-P energy: -16.054 bonds (distance) P-C4' energy: -21.144 flat angles C4'-P-C4' energy: -21.462 flat angles P-C4'-P energy: -9.452 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: 9, replica: 2 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -108.278249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.278249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.278249 (E_RNA) where: Base-Base interactions energy: -42.930 where: short stacking energy: -38.953 Base-Backbone interact. energy: -0.414 local terms energy: -64.934317 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -20.911 flat angles C4'-P-C4' energy: -14.628 flat angles P-C4'-P energy: -13.148 tors. eta vs tors. theta energy: 2.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -118.942463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.942463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.942463 (E_RNA) where: Base-Base interactions energy: -42.989 where: short stacking energy: -32.068 Base-Backbone interact. energy: -0.244 local terms energy: -75.709224 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -16.056 flat angles P-C4'-P energy: -6.824 tors. eta vs tors. theta energy: -2.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -396.917112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.917112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.917112 (E_RNA) where: Base-Base interactions energy: -270.338 where: short stacking energy: -120.453 Base-Backbone interact. energy: -0.026 local terms energy: -126.553514 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -24.476 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -35.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -388.993969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.993969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.993969 (E_RNA) where: Base-Base interactions energy: -260.107 where: short stacking energy: -116.406 Base-Backbone interact. energy: -0.023 local terms energy: -128.864353 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -26.035 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -36.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -384.800596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.800596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.800596 (E_RNA) where: Base-Base interactions energy: -262.840 where: short stacking energy: -121.281 Base-Backbone interact. energy: -0.227 local terms energy: -121.733899 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -17.991 flat angles C4'-P-C4' energy: -26.508 flat angles P-C4'-P energy: -16.482 tors. eta vs tors. theta energy: -38.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -380.906807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.906807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.906807 (E_RNA) where: Base-Base interactions energy: -258.306 where: short stacking energy: -114.124 Base-Backbone interact. energy: -0.644 local terms energy: -121.956475 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -21.430 flat angles C4'-P-C4' energy: -23.391 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: -34.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -365.834958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.834958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.834958 (E_RNA) where: Base-Base interactions energy: -252.670 where: short stacking energy: -111.059 Base-Backbone interact. energy: -0.044 local terms energy: -113.120948 where: bonds (distance) C4'-P energy: -14.913 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -24.258 flat angles P-C4'-P energy: -16.911 tors. eta vs tors. theta energy: -34.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -313.293369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.293369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.293369 (E_RNA) where: Base-Base interactions energy: -209.666 where: short stacking energy: -85.471 Base-Backbone interact. energy: 1.545 local terms energy: -105.172837 where: bonds (distance) C4'-P energy: -14.340 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -23.821 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -24.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -272.780623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.780623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.780623 (E_RNA) where: Base-Base interactions energy: -174.084 where: short stacking energy: -71.413 Base-Backbone interact. energy: -0.662 local terms energy: -98.034546 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -20.796 flat angles C4'-P-C4' energy: -23.412 flat angles P-C4'-P energy: -11.916 tors. eta vs tors. theta energy: -19.146 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: 4 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -130.831927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.831927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.831927 (E_RNA) where: Base-Base interactions energy: -54.341 where: short stacking energy: -46.686 Base-Backbone interact. energy: -0.375 local terms energy: -76.115290 where: bonds (distance) C4'-P energy: -17.698 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -18.647 flat angles P-C4'-P energy: -7.599 tors. eta vs tors. theta energy: -7.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -123.026245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.026245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.026245 (E_RNA) where: Base-Base interactions energy: -42.370 where: short stacking energy: -34.710 Base-Backbone interact. energy: -0.178 local terms energy: -80.478403 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -23.910 flat angles P-C4'-P energy: -10.991 tors. eta vs tors. theta energy: -2.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -126.901331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.901331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.901331 (E_RNA) where: Base-Base interactions energy: -44.675 where: short stacking energy: -43.710 Base-Backbone interact. energy: 0.364 local terms energy: -82.590252 where: bonds (distance) C4'-P energy: -13.064 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -23.313 flat angles P-C4'-P energy: -14.252 tors. eta vs tors. theta energy: -6.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -388.207447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.207447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.207447 (E_RNA) where: Base-Base interactions energy: -268.349 where: short stacking energy: -118.853 Base-Backbone interact. energy: -0.947 local terms energy: -118.911720 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -19.747 flat angles C4'-P-C4' energy: -24.565 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -36.522 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: 6 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -384.678756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.678756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.678756 (E_RNA) where: Base-Base interactions energy: -261.121 where: short stacking energy: -116.981 Base-Backbone interact. energy: -0.004 local terms energy: -123.553550 where: bonds (distance) C4'-P energy: -15.396 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -28.029 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -37.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -373.199651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.199651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.199651 (E_RNA) where: Base-Base interactions energy: -250.503 where: short stacking energy: -114.798 Base-Backbone interact. energy: -0.004 local terms energy: -122.692814 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -25.927 flat angles P-C4'-P energy: -17.330 tors. eta vs tors. theta energy: -33.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -380.819482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.819482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.819482 (E_RNA) where: Base-Base interactions energy: -252.197 where: short stacking energy: -112.037 Base-Backbone interact. energy: -0.218 local terms energy: -128.403939 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -23.880 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -37.010 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: 10 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -368.178902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.178902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.178902 (E_RNA) where: Base-Base interactions energy: -250.221 where: short stacking energy: -106.957 Base-Backbone interact. energy: -0.002 local terms energy: -117.956123 where: bonds (distance) C4'-P energy: -19.324 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -22.713 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -33.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -333.183753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.183753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.183753 (E_RNA) where: Base-Base interactions energy: -226.133 where: short stacking energy: -94.508 Base-Backbone interact. energy: -0.132 local terms energy: -106.918631 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -16.439 flat angles C4'-P-C4' energy: -22.818 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -24.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -294.463624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.463624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.463624 (E_RNA) where: Base-Base interactions energy: -195.944 where: short stacking energy: -75.845 Base-Backbone interact. energy: 2.044 local terms energy: -100.563403 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -19.138 flat angles P-C4'-P energy: -14.397 tors. eta vs tors. theta energy: -25.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -114.556974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.556974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.556974 (E_RNA) where: Base-Base interactions energy: -49.599 where: short stacking energy: -42.880 Base-Backbone interact. energy: 3.135 local terms energy: -68.093200 where: bonds (distance) C4'-P energy: -20.085 bonds (distance) P-C4' energy: -20.493 flat angles C4'-P-C4' energy: -11.598 flat angles P-C4'-P energy: -13.095 tors. eta vs tors. theta energy: -2.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -114.402352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.402352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.402352 (E_RNA) where: Base-Base interactions energy: -38.833 where: short stacking energy: -24.028 Base-Backbone interact. energy: -0.174 local terms energy: -75.395195 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -19.644 flat angles C4'-P-C4' energy: -14.062 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: -4.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -108.112206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.112206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.112206 (E_RNA) where: Base-Base interactions energy: -30.449 where: short stacking energy: -31.668 Base-Backbone interact. energy: -0.411 local terms energy: -77.252921 where: bonds (distance) C4'-P energy: -16.257 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -22.776 flat angles P-C4'-P energy: -11.407 tors. eta vs tors. theta energy: -2.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -404.120443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.120443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.120443 (E_RNA) where: Base-Base interactions energy: -273.371 where: short stacking energy: -119.358 Base-Backbone interact. energy: -0.156 local terms energy: -130.593034 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -24.130 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -37.365 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: 9 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -374.616434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.616434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.616434 (E_RNA) where: Base-Base interactions energy: -257.583 where: short stacking energy: -111.737 Base-Backbone interact. energy: -0.001 local terms energy: -117.032236 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -25.580 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: -32.449 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: 3, replica: 6 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -382.183960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.183960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.183960 (E_RNA) where: Base-Base interactions energy: -254.996 where: short stacking energy: -110.870 Base-Backbone interact. energy: -0.022 local terms energy: -127.165670 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -32.972 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: 10 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -367.117535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.117535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.117535 (E_RNA) where: Base-Base interactions energy: -249.702 where: short stacking energy: -109.046 Base-Backbone interact. energy: -0.004 local terms energy: -117.411993 where: bonds (distance) C4'-P energy: -19.376 bonds (distance) P-C4' energy: -19.712 flat angles C4'-P-C4' energy: -26.334 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -36.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -363.011346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.011346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.011346 (E_RNA) where: Base-Base interactions energy: -244.683 where: short stacking energy: -108.821 Base-Backbone interact. energy: -0.039 local terms energy: -118.289180 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -32.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -323.375758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.375758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.375758 (E_RNA) where: Base-Base interactions energy: -211.625 where: short stacking energy: -99.545 Base-Backbone interact. energy: -0.310 local terms energy: -111.440236 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -19.257 flat angles C4'-P-C4' energy: -20.169 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -28.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -320.628440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.628440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.628440 (E_RNA) where: Base-Base interactions energy: -210.386 where: short stacking energy: -85.880 Base-Backbone interact. energy: -0.033 local terms energy: -110.209703 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -23.821 flat angles P-C4'-P energy: -15.071 tors. eta vs tors. theta energy: -24.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -112.581176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.581176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.581176 (E_RNA) where: Base-Base interactions energy: -44.743 where: short stacking energy: -34.585 Base-Backbone interact. energy: 6.399 local terms energy: -74.237057 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -19.596 flat angles C4'-P-C4' energy: -21.500 flat angles P-C4'-P energy: -8.664 tors. eta vs tors. theta energy: -2.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -109.564452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.564452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.564452 (E_RNA) where: Base-Base interactions energy: -34.070 where: short stacking energy: -29.209 Base-Backbone interact. energy: -0.987 local terms energy: -74.507819 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -20.356 flat angles C4'-P-C4' energy: -19.804 flat angles P-C4'-P energy: -14.413 tors. eta vs tors. theta energy: 0.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -103.433008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.433008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.433008 (E_RNA) where: Base-Base interactions energy: -38.376 where: short stacking energy: -29.578 Base-Backbone interact. energy: -0.559 local terms energy: -64.497370 where: bonds (distance) C4'-P energy: -17.830 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -11.930 flat angles P-C4'-P energy: -14.483 tors. eta vs tors. theta energy: 0.360 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: 340 Temperature: 0.900000 Total energy: -395.134522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.134522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.134522 (E_RNA) where: Base-Base interactions energy: -269.626 where: short stacking energy: -116.509 Base-Backbone interact. energy: -0.083 local terms energy: -125.425601 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -19.518 flat angles C4'-P-C4' energy: -24.788 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -36.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -382.183719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.183719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.183719 (E_RNA) where: Base-Base interactions energy: -257.049 where: short stacking energy: -122.939 Base-Backbone interact. energy: -0.648 local terms energy: -124.486644 where: bonds (distance) C4'-P energy: -14.093 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -35.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -385.304129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.304129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.304129 (E_RNA) where: Base-Base interactions energy: -260.678 where: short stacking energy: -123.871 Base-Backbone interact. energy: -0.080 local terms energy: -124.545594 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -23.720 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -38.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -378.284929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.284929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.284929 (E_RNA) where: Base-Base interactions energy: -252.229 where: short stacking energy: -111.686 Base-Backbone interact. energy: -0.269 local terms energy: -125.787038 where: bonds (distance) C4'-P energy: -20.597 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -26.307 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -33.938 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: 5 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -334.936786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.936786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.936786 (E_RNA) where: Base-Base interactions energy: -228.156 where: short stacking energy: -86.873 Base-Backbone interact. energy: -0.303 local terms energy: -106.477875 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -20.964 flat angles P-C4'-P energy: -13.987 tors. eta vs tors. theta energy: -29.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -351.140524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.140524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.140524 (E_RNA) where: Base-Base interactions energy: -250.737 where: short stacking energy: -111.930 Base-Backbone interact. energy: -0.186 local terms energy: -100.217958 where: bonds (distance) C4'-P energy: -12.520 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -20.959 flat angles P-C4'-P energy: -15.713 tors. eta vs tors. theta energy: -29.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -317.322010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.322010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.322010 (E_RNA) where: Base-Base interactions energy: -212.257 where: short stacking energy: -97.774 Base-Backbone interact. energy: -0.815 local terms energy: -104.250000 where: bonds (distance) C4'-P energy: -18.829 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -25.580 flat angles P-C4'-P energy: -15.356 tors. eta vs tors. theta energy: -22.218 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: 8, replica: 1 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -142.497156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.497156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.497156 (E_RNA) where: Base-Base interactions energy: -76.180 where: short stacking energy: -52.197 Base-Backbone interact. energy: 0.205 local terms energy: -66.522199 where: bonds (distance) C4'-P energy: -14.041 bonds (distance) P-C4' energy: -17.415 flat angles C4'-P-C4' energy: -17.863 flat angles P-C4'-P energy: -12.624 tors. eta vs tors. theta energy: -4.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -116.694251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.694251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.694251 (E_RNA) where: Base-Base interactions energy: -51.036 where: short stacking energy: -41.993 Base-Backbone interact. energy: -0.206 local terms energy: -65.452488 where: bonds (distance) C4'-P energy: -14.246 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -20.001 flat angles P-C4'-P energy: -13.481 tors. eta vs tors. theta energy: 1.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -107.546095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.546095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.546095 (E_RNA) where: Base-Base interactions energy: -36.457 where: short stacking energy: -36.106 Base-Backbone interact. energy: -0.353 local terms energy: -70.735756 where: bonds (distance) C4'-P energy: -18.063 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -16.161 flat angles P-C4'-P energy: -6.778 tors. eta vs tors. theta energy: -5.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -403.552413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.552413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.552413 (E_RNA) where: Base-Base interactions energy: -271.243 where: short stacking energy: -125.137 Base-Backbone interact. energy: -0.623 local terms energy: -131.686495 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -25.191 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -38.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -393.476732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.476732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.476732 (E_RNA) where: Base-Base interactions energy: -270.160 where: short stacking energy: -129.444 Base-Backbone interact. energy: -0.000 local terms energy: -123.315974 where: bonds (distance) C4'-P energy: -17.792 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -25.932 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -36.793 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: 9 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -369.231906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.231906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.231906 (E_RNA) where: Base-Base interactions energy: -254.066 where: short stacking energy: -111.662 Base-Backbone interact. energy: -0.047 local terms energy: -115.119217 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -20.111 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -33.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -364.738914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.738914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.738914 (E_RNA) where: Base-Base interactions energy: -238.414 where: short stacking energy: -104.228 Base-Backbone interact. energy: -0.003 local terms energy: -126.322383 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: -36.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -343.696353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.696353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.696353 (E_RNA) where: Base-Base interactions energy: -234.030 where: short stacking energy: -102.771 Base-Backbone interact. energy: 0.028 local terms energy: -109.694648 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -17.558 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -13.629 tors. eta vs tors. theta energy: -31.218 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: 6, replica: 8 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -333.756130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.756130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.756130 (E_RNA) where: Base-Base interactions energy: -234.002 where: short stacking energy: -94.251 Base-Backbone interact. energy: 0.750 local terms energy: -100.504485 where: bonds (distance) C4'-P energy: -12.367 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -20.136 flat angles P-C4'-P energy: -13.778 tors. eta vs tors. theta energy: -31.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -299.108225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.108225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.108225 (E_RNA) where: Base-Base interactions energy: -201.711 where: short stacking energy: -82.670 Base-Backbone interact. energy: 0.448 local terms energy: -97.844588 where: bonds (distance) C4'-P energy: -16.171 bonds (distance) P-C4' energy: -20.904 flat angles C4'-P-C4' energy: -24.802 flat angles P-C4'-P energy: -10.247 tors. eta vs tors. theta energy: -25.720 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: 8, replica: 4 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -118.473901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.473901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.473901 (E_RNA) where: Base-Base interactions energy: -49.953 where: short stacking energy: -23.525 Base-Backbone interact. energy: -0.130 local terms energy: -68.391501 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -21.602 flat angles C4'-P-C4' energy: -15.192 flat angles P-C4'-P energy: -9.302 tors. eta vs tors. theta energy: -1.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -118.545503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.545503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.545503 (E_RNA) where: Base-Base interactions energy: -48.913 where: short stacking energy: -49.413 Base-Backbone interact. energy: -0.132 local terms energy: -69.500134 where: bonds (distance) C4'-P energy: -15.022 bonds (distance) P-C4' energy: -17.714 flat angles C4'-P-C4' energy: -21.036 flat angles P-C4'-P energy: -10.728 tors. eta vs tors. theta energy: -5.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -105.754044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.754044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.754044 (E_RNA) where: Base-Base interactions energy: -27.658 where: short stacking energy: -18.699 Base-Backbone interact. energy: 0.237 local terms energy: -78.332736 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -20.005 flat angles P-C4'-P energy: -10.138 tors. eta vs tors. theta energy: -2.778 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: 1, replica: 7 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -389.708803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.708803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.708803 (E_RNA) where: Base-Base interactions energy: -267.158 where: short stacking energy: -112.958 Base-Backbone interact. energy: -0.166 local terms energy: -122.385233 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -20.768 flat angles C4'-P-C4' energy: -25.114 flat angles P-C4'-P energy: -16.388 tors. eta vs tors. theta energy: -35.749 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: 10 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -384.647005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.647005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.647005 (E_RNA) where: Base-Base interactions energy: -260.869 where: short stacking energy: -112.155 Base-Backbone interact. energy: -0.046 local terms energy: -123.731594 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -24.685 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -37.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -387.504395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.504395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.504395 (E_RNA) where: Base-Base interactions energy: -252.886 where: short stacking energy: -113.495 Base-Backbone interact. energy: -1.733 local terms energy: -132.885737 where: bonds (distance) C4'-P energy: -27.641 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -24.768 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -33.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -361.188108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.188108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.188108 (E_RNA) where: Base-Base interactions energy: -243.884 where: short stacking energy: -104.356 Base-Backbone interact. energy: 2.854 local terms energy: -120.157850 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -24.908 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -30.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -325.909944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.909944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.909944 (E_RNA) where: Base-Base interactions energy: -217.664 where: short stacking energy: -86.845 Base-Backbone interact. energy: -0.750 local terms energy: -107.495679 where: bonds (distance) C4'-P energy: -17.875 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -21.396 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -26.375 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: 5 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -337.666035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.666035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.666035 (E_RNA) where: Base-Base interactions energy: -228.658 where: short stacking energy: -102.868 Base-Backbone interact. energy: 0.168 local terms energy: -109.175692 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -15.013 flat angles C4'-P-C4' energy: -23.876 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -28.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -299.409738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.409738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.409738 (E_RNA) where: Base-Base interactions energy: -194.212 where: short stacking energy: -88.813 Base-Backbone interact. energy: -0.064 local terms energy: -105.133732 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -20.871 flat angles C4'-P-C4' energy: -23.418 flat angles P-C4'-P energy: -15.729 tors. eta vs tors. theta energy: -24.811 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: 8, replica: 4 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -112.950611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.950611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.950611 (E_RNA) where: Base-Base interactions energy: -40.647 where: short stacking energy: -33.597 Base-Backbone interact. energy: -0.228 local terms energy: -72.075333 where: bonds (distance) C4'-P energy: -18.070 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -19.031 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: 1.394 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: 9, replica: 1 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -119.267075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.267075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.267075 (E_RNA) where: Base-Base interactions energy: -57.522 where: short stacking energy: -41.480 Base-Backbone interact. energy: -0.139 local terms energy: -61.605768 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -16.649 flat angles C4'-P-C4' energy: -12.473 flat angles P-C4'-P energy: -8.931 tors. eta vs tors. theta energy: -3.552 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: 10, replica: 2 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -108.112498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.112498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.112498 (E_RNA) where: Base-Base interactions energy: -46.471 where: short stacking energy: -33.265 Base-Backbone interact. energy: 0.724 local terms energy: -62.365150 where: bonds (distance) C4'-P energy: -18.349 bonds (distance) P-C4' energy: -19.626 flat angles C4'-P-C4' energy: -17.904 flat angles P-C4'-P energy: -9.266 tors. eta vs tors. theta energy: 2.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -389.813988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.813988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.813988 (E_RNA) where: Base-Base interactions energy: -265.722 where: short stacking energy: -120.974 Base-Backbone interact. energy: -0.016 local terms energy: -124.076411 where: bonds (distance) C4'-P energy: -24.175 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -34.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -378.863448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.863448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.863448 (E_RNA) where: Base-Base interactions energy: -257.504 where: short stacking energy: -113.397 Base-Backbone interact. energy: -0.934 local terms energy: -120.425168 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -24.409 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -33.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -384.848855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.848855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.848855 (E_RNA) where: Base-Base interactions energy: -262.910 where: short stacking energy: -116.752 Base-Backbone interact. energy: -0.213 local terms energy: -121.725631 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -25.249 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -35.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -382.456722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.456722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.456722 (E_RNA) where: Base-Base interactions energy: -267.509 where: short stacking energy: -117.457 Base-Backbone interact. energy: -0.001 local terms energy: -114.946554 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -15.251 flat angles C4'-P-C4' energy: -26.273 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -35.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -334.062426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.062426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.062426 (E_RNA) where: Base-Base interactions energy: -230.595 where: short stacking energy: -87.002 Base-Backbone interact. energy: 0.844 local terms energy: -104.311311 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -21.808 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: -26.661 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: 3 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -306.045886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.045886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.045886 (E_RNA) where: Base-Base interactions energy: -197.287 where: short stacking energy: -81.335 Base-Backbone interact. energy: -0.088 local terms energy: -108.670694 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: -21.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -310.614512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.614512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.614512 (E_RNA) where: Base-Base interactions energy: -217.919 where: short stacking energy: -93.722 Base-Backbone interact. energy: -0.246 local terms energy: -92.449916 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -13.168 flat angles C4'-P-C4' energy: -20.809 flat angles P-C4'-P energy: -12.393 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: 8, replica: 4 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -130.415425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.415425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.415425 (E_RNA) where: Base-Base interactions energy: -57.036 where: short stacking energy: -47.382 Base-Backbone interact. energy: -0.256 local terms energy: -73.123750 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -20.866 flat angles C4'-P-C4' energy: -17.765 flat angles P-C4'-P energy: -11.297 tors. eta vs tors. theta energy: -3.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -122.240249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.240249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.240249 (E_RNA) where: Base-Base interactions energy: -48.143 where: short stacking energy: -28.468 Base-Backbone interact. energy: -0.270 local terms energy: -73.827303 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -17.745 flat angles C4'-P-C4' energy: -23.105 flat angles P-C4'-P energy: -12.281 tors. eta vs tors. theta energy: -1.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -116.201848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.201848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.201848 (E_RNA) where: Base-Base interactions energy: -48.291 where: short stacking energy: -30.234 Base-Backbone interact. energy: -0.445 local terms energy: -67.465767 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -11.079 flat angles P-C4'-P energy: -12.196 tors. eta vs tors. theta energy: 0.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -387.559728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.559728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.559728 (E_RNA) where: Base-Base interactions energy: -273.071 where: short stacking energy: -116.843 Base-Backbone interact. energy: -0.189 local terms energy: -114.300118 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -22.588 flat angles P-C4'-P energy: -14.251 tors. eta vs tors. theta energy: -30.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -376.605182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.605182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.605182 (E_RNA) where: Base-Base interactions energy: -259.910 where: short stacking energy: -115.647 Base-Backbone interact. energy: -0.871 local terms energy: -115.824218 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -25.450 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -32.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -377.015600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.015600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.015600 (E_RNA) where: Base-Base interactions energy: -251.106 where: short stacking energy: -111.540 Base-Backbone interact. energy: -0.660 local terms energy: -125.249946 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -25.604 flat angles P-C4'-P energy: -14.976 tors. eta vs tors. theta energy: -37.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -370.132168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.132168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.132168 (E_RNA) where: Base-Base interactions energy: -251.143 where: short stacking energy: -107.347 Base-Backbone interact. energy: 0.420 local terms energy: -119.409625 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -20.923 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -33.539 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: 5, replica: 3 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -316.707506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.707506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.707506 (E_RNA) where: Base-Base interactions energy: -213.991 where: short stacking energy: -89.657 Base-Backbone interact. energy: -0.662 local terms energy: -102.054358 where: bonds (distance) C4'-P energy: -17.083 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -24.056 flat angles P-C4'-P energy: -10.517 tors. eta vs tors. theta energy: -25.879 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: 8 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -345.823847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.823847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.823847 (E_RNA) where: Base-Base interactions energy: -227.774 where: short stacking energy: -92.963 Base-Backbone interact. energy: -0.960 local terms energy: -117.089530 where: bonds (distance) C4'-P energy: -17.911 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -23.353 flat angles P-C4'-P energy: -16.114 tors. eta vs tors. theta energy: -35.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -276.792163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.792163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.792163 (E_RNA) where: Base-Base interactions energy: -176.360 where: short stacking energy: -82.360 Base-Backbone interact. energy: -0.109 local terms energy: -100.322633 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -17.664 flat angles C4'-P-C4' energy: -19.340 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -20.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -167.376337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.376337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.376337 (E_RNA) where: Base-Base interactions energy: -86.234 where: short stacking energy: -45.845 Base-Backbone interact. energy: -0.216 local terms energy: -80.925460 where: bonds (distance) C4'-P energy: -20.822 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -20.562 flat angles P-C4'-P energy: -7.565 tors. eta vs tors. theta energy: -7.088 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: 1 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -112.600213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.600213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.600213 (E_RNA) where: Base-Base interactions energy: -45.111 where: short stacking energy: -39.922 Base-Backbone interact. energy: -0.180 local terms energy: -67.310085 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -20.105 flat angles P-C4'-P energy: -10.802 tors. eta vs tors. theta energy: -0.720 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: 10, replica: 2 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -120.144701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.144701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.144701 (E_RNA) where: Base-Base interactions energy: -62.528 where: short stacking energy: -23.347 Base-Backbone interact. energy: -0.417 local terms energy: -57.200117 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -14.397 flat angles P-C4'-P energy: -7.646 tors. eta vs tors. theta energy: 6.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -393.634805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.634805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.634805 (E_RNA) where: Base-Base interactions energy: -268.338 where: short stacking energy: -122.981 Base-Backbone interact. energy: -0.344 local terms energy: -124.952425 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -25.286 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -36.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -386.705629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.705629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.705629 (E_RNA) where: Base-Base interactions energy: -269.439 where: short stacking energy: -118.770 Base-Backbone interact. energy: -2.331 local terms energy: -114.935338 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -22.375 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -35.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -380.617823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.617823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.617823 (E_RNA) where: Base-Base interactions energy: -258.089 where: short stacking energy: -112.305 Base-Backbone interact. energy: -0.003 local terms energy: -122.526169 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -22.871 flat angles C4'-P-C4' energy: -21.682 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -35.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -367.164396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.164396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.164396 (E_RNA) where: Base-Base interactions energy: -248.654 where: short stacking energy: -115.461 Base-Backbone interact. energy: -0.206 local terms energy: -118.304594 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -22.149 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -11.205 tors. eta vs tors. theta energy: -33.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -314.806214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.806214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.806214 (E_RNA) where: Base-Base interactions energy: -213.118 where: short stacking energy: -95.243 Base-Backbone interact. energy: 1.267 local terms energy: -102.954756 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -22.322 flat angles P-C4'-P energy: -12.760 tors. eta vs tors. theta energy: -20.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -316.967728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.967728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.967728 (E_RNA) where: Base-Base interactions energy: -222.673 where: short stacking energy: -87.974 Base-Backbone interact. energy: -0.115 local terms energy: -94.180009 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -17.377 flat angles C4'-P-C4' energy: -19.636 flat angles P-C4'-P energy: -11.794 tors. eta vs tors. theta energy: -26.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -237.576203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.576203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.576203 (E_RNA) where: Base-Base interactions energy: -152.801 where: short stacking energy: -71.405 Base-Backbone interact. energy: -2.729 local terms energy: -82.045893 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -20.414 flat angles C4'-P-C4' energy: -17.402 flat angles P-C4'-P energy: -6.384 tors. eta vs tors. theta energy: -17.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -124.630986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.630986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.630986 (E_RNA) where: Base-Base interactions energy: -50.636 where: short stacking energy: -34.005 Base-Backbone interact. energy: -0.905 local terms energy: -73.089492 where: bonds (distance) C4'-P energy: -19.234 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -15.916 flat angles P-C4'-P energy: -9.660 tors. eta vs tors. theta energy: -3.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -134.586783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.586783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.586783 (E_RNA) where: Base-Base interactions energy: -53.931 where: short stacking energy: -51.771 Base-Backbone interact. energy: -0.495 local terms energy: -80.160226 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -14.719 flat angles P-C4'-P energy: -13.096 tors. eta vs tors. theta energy: -4.556 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: 2 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -107.173824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.173824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.173824 (E_RNA) where: Base-Base interactions energy: -39.966 where: short stacking energy: -31.160 Base-Backbone interact. energy: 0.976 local terms energy: -68.183946 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -18.500 flat angles C4'-P-C4' energy: -14.661 flat angles P-C4'-P energy: -12.070 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: 1, replica: 6 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -383.527574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.527574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.527574 (E_RNA) where: Base-Base interactions energy: -265.049 where: short stacking energy: -118.543 Base-Backbone interact. energy: -0.167 local terms energy: -118.311049 where: bonds (distance) C4'-P energy: -19.174 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -31.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -374.535577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.535577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.535577 (E_RNA) where: Base-Base interactions energy: -250.428 where: short stacking energy: -112.481 Base-Backbone interact. energy: -0.338 local terms energy: -123.769593 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -24.084 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -33.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -377.119524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.119524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.119524 (E_RNA) where: Base-Base interactions energy: -260.844 where: short stacking energy: -115.434 Base-Backbone interact. energy: -0.345 local terms energy: -115.929802 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -20.409 flat angles C4'-P-C4' energy: -23.189 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -34.099 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: 7 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -365.854185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.854185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.854185 (E_RNA) where: Base-Base interactions energy: -243.594 where: short stacking energy: -107.691 Base-Backbone interact. energy: -0.096 local terms energy: -122.164030 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -23.775 flat angles P-C4'-P energy: -18.518 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: 5, replica: 8 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -324.914251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.914251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.914251 (E_RNA) where: Base-Base interactions energy: -215.062 where: short stacking energy: -88.970 Base-Backbone interact. energy: -0.642 local terms energy: -109.210706 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -24.453 flat angles P-C4'-P energy: -15.254 tors. eta vs tors. theta energy: -25.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -327.961124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.961124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.961124 (E_RNA) where: Base-Base interactions energy: -210.975 where: short stacking energy: -88.598 Base-Backbone interact. energy: -0.347 local terms energy: -116.639513 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -23.603 flat angles P-C4'-P energy: -13.712 tors. eta vs tors. theta energy: -31.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -258.285011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.285011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.285011 (E_RNA) where: Base-Base interactions energy: -157.403 where: short stacking energy: -73.514 Base-Backbone interact. energy: -1.384 local terms energy: -99.497316 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -23.312 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -18.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -125.762529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.762529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.762529 (E_RNA) where: Base-Base interactions energy: -61.717 where: short stacking energy: -35.846 Base-Backbone interact. energy: 0.249 local terms energy: -64.294770 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -11.696 flat angles P-C4'-P energy: -7.883 tors. eta vs tors. theta energy: -3.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -118.845253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.845253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.845253 (E_RNA) where: Base-Base interactions energy: -61.075 where: short stacking energy: -55.811 Base-Backbone interact. energy: 1.318 local terms energy: -59.088050 where: bonds (distance) C4'-P energy: -15.684 bonds (distance) P-C4' energy: -13.140 flat angles C4'-P-C4' energy: -17.977 flat angles P-C4'-P energy: -10.461 tors. eta vs tors. theta energy: -1.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -108.549567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.549567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.549567 (E_RNA) where: Base-Base interactions energy: -35.695 where: short stacking energy: -35.678 Base-Backbone interact. energy: -0.167 local terms energy: -72.687022 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -18.851 flat angles C4'-P-C4' energy: -19.855 flat angles P-C4'-P energy: -6.785 tors. eta vs tors. theta energy: -3.999 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: 1, replica: 6 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -383.675446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.675446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.675446 (E_RNA) where: Base-Base interactions energy: -254.220 where: short stacking energy: -112.149 Base-Backbone interact. energy: -0.702 local terms energy: -128.752691 where: bonds (distance) C4'-P energy: -25.078 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -24.616 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -35.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -391.413957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.413957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.413957 (E_RNA) where: Base-Base interactions energy: -265.246 where: short stacking energy: -121.257 Base-Backbone interact. energy: 0.710 local terms energy: -126.877817 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -26.097 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -34.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -383.029949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.029949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.029949 (E_RNA) where: Base-Base interactions energy: -265.275 where: short stacking energy: -113.604 Base-Backbone interact. energy: -0.650 local terms energy: -117.104370 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -11.646 tors. eta vs tors. theta energy: -33.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -380.877822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.877822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.877822 (E_RNA) where: Base-Base interactions energy: -255.801 where: short stacking energy: -110.571 Base-Backbone interact. energy: -0.079 local terms energy: -124.997761 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -23.611 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -38.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -320.974534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.974534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.974534 (E_RNA) where: Base-Base interactions energy: -224.433 where: short stacking energy: -86.670 Base-Backbone interact. energy: -0.393 local terms energy: -96.148638 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -20.766 flat angles C4'-P-C4' energy: -20.237 flat angles P-C4'-P energy: -10.797 tors. eta vs tors. theta energy: -24.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -328.543985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.543985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.543985 (E_RNA) where: Base-Base interactions energy: -222.974 where: short stacking energy: -89.106 Base-Backbone interact. energy: -0.366 local terms energy: -105.203996 where: bonds (distance) C4'-P energy: -15.201 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -21.791 flat angles P-C4'-P energy: -15.473 tors. eta vs tors. theta energy: -30.469 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: 7, replica: 5 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -250.451916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.451916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.451916 (E_RNA) where: Base-Base interactions energy: -163.622 where: short stacking energy: -82.724 Base-Backbone interact. energy: -0.581 local terms energy: -86.249184 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -13.913 flat angles C4'-P-C4' energy: -16.254 flat angles P-C4'-P energy: -16.002 tors. eta vs tors. theta energy: -19.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -133.035745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.035745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.035745 (E_RNA) where: Base-Base interactions energy: -61.256 where: short stacking energy: -41.152 Base-Backbone interact. energy: -1.077 local terms energy: -70.702640 where: bonds (distance) C4'-P energy: -19.164 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -14.202 flat angles P-C4'-P energy: -11.870 tors. eta vs tors. theta energy: -2.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -119.610847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.610847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.610847 (E_RNA) where: Base-Base interactions energy: -41.057 where: short stacking energy: -37.624 Base-Backbone interact. energy: -0.903 local terms energy: -77.650818 where: bonds (distance) C4'-P energy: -20.557 bonds (distance) P-C4' energy: -20.078 flat angles C4'-P-C4' energy: -19.481 flat angles P-C4'-P energy: -10.596 tors. eta vs tors. theta energy: -6.939 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: 1 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -110.664954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.664954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.664954 (E_RNA) where: Base-Base interactions energy: -45.767 where: short stacking energy: -45.718 Base-Backbone interact. energy: -0.311 local terms energy: -64.587013 where: bonds (distance) C4'-P energy: -14.447 bonds (distance) P-C4' energy: -19.263 flat angles C4'-P-C4' energy: -16.267 flat angles P-C4'-P energy: -9.867 tors. eta vs tors. theta energy: -4.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -401.407726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.407726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.407726 (E_RNA) where: Base-Base interactions energy: -272.264 where: short stacking energy: -128.325 Base-Backbone interact. energy: -0.011 local terms energy: -129.132330 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -20.650 flat angles C4'-P-C4' energy: -25.436 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -38.043 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: 348 Temperature: 0.950000 Total energy: -380.342982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.342982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.342982 (E_RNA) where: Base-Base interactions energy: -259.026 where: short stacking energy: -115.444 Base-Backbone interact. energy: -0.587 local terms energy: -120.729760 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -18.761 flat angles C4'-P-C4' energy: -24.471 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -33.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -377.347651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.347651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.347651 (E_RNA) where: Base-Base interactions energy: -255.294 where: short stacking energy: -107.692 Base-Backbone interact. energy: -0.137 local terms energy: -121.917091 where: bonds (distance) C4'-P energy: -19.099 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -23.944 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -34.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -376.125679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.125679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.125679 (E_RNA) where: Base-Base interactions energy: -254.488 where: short stacking energy: -117.250 Base-Backbone interact. energy: -0.021 local terms energy: -121.617212 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -26.134 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -31.129 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: 3 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -351.617889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.617889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.617889 (E_RNA) where: Base-Base interactions energy: -252.097 where: short stacking energy: -110.785 Base-Backbone interact. energy: -0.006 local terms energy: -99.514819 where: bonds (distance) C4'-P energy: -18.860 bonds (distance) P-C4' energy: -15.927 flat angles C4'-P-C4' energy: -20.155 flat angles P-C4'-P energy: -10.657 tors. eta vs tors. theta energy: -33.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -307.629595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.629595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.629595 (E_RNA) where: Base-Base interactions energy: -197.543 where: short stacking energy: -92.282 Base-Backbone interact. energy: -0.298 local terms energy: -109.788602 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -24.668 flat angles P-C4'-P energy: -16.054 tors. eta vs tors. theta energy: -24.232 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: 5 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -229.166647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.166647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.166647 (E_RNA) where: Base-Base interactions energy: -148.374 where: short stacking energy: -63.945 Base-Backbone interact. energy: -0.331 local terms energy: -80.462158 where: bonds (distance) C4'-P energy: -17.793 bonds (distance) P-C4' energy: -15.587 flat angles C4'-P-C4' energy: -20.055 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: -12.479 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: 8, replica: 2 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -131.531454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.531454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.531454 (E_RNA) where: Base-Base interactions energy: -56.499 where: short stacking energy: -42.444 Base-Backbone interact. energy: -0.098 local terms energy: -74.933735 where: bonds (distance) C4'-P energy: -16.174 bonds (distance) P-C4' energy: -16.819 flat angles C4'-P-C4' energy: -22.076 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -4.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -117.567977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.567977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.567977 (E_RNA) where: Base-Base interactions energy: -54.293 where: short stacking energy: -42.300 Base-Backbone interact. energy: -0.083 local terms energy: -63.192624 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -12.824 flat angles C4'-P-C4' energy: -13.893 flat angles P-C4'-P energy: -10.289 tors. eta vs tors. theta energy: -2.594 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: 10, replica: 4 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -114.194342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.194342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.194342 (E_RNA) where: Base-Base interactions energy: -43.237 where: short stacking energy: -41.765 Base-Backbone interact. energy: -0.106 local terms energy: -70.851642 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -14.913 flat angles C4'-P-C4' energy: -11.651 flat angles P-C4'-P energy: -12.169 tors. eta vs tors. theta energy: -10.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -400.668762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.668762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.668762 (E_RNA) where: Base-Base interactions energy: -274.272 where: short stacking energy: -119.818 Base-Backbone interact. energy: -0.002 local terms energy: -126.394716 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -14.847 tors. eta vs tors. theta energy: -35.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -377.029547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.029547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.029547 (E_RNA) where: Base-Base interactions energy: -256.797 where: short stacking energy: -112.767 Base-Backbone interact. energy: -0.003 local terms energy: -120.229447 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -19.075 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -16.159 tors. eta vs tors. theta energy: -34.854 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: 3, replica: 7 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -370.384456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.384456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.384456 (E_RNA) where: Base-Base interactions energy: -251.417 where: short stacking energy: -113.142 Base-Backbone interact. energy: -0.611 local terms energy: -118.356348 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -33.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -359.364416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.364416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.364416 (E_RNA) where: Base-Base interactions energy: -242.696 where: short stacking energy: -109.013 Base-Backbone interact. energy: -0.040 local terms energy: -116.628417 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -18.817 flat angles C4'-P-C4' energy: -26.493 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -32.893 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: 5, replica: 9 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -358.690826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.690826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.690826 (E_RNA) where: Base-Base interactions energy: -245.098 where: short stacking energy: -104.789 Base-Backbone interact. energy: 1.162 local terms energy: -114.754701 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -23.308 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -32.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -298.125883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.125883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.125883 (E_RNA) where: Base-Base interactions energy: -203.251 where: short stacking energy: -71.333 Base-Backbone interact. energy: -0.059 local terms energy: -94.815904 where: bonds (distance) C4'-P energy: -19.903 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -20.093 flat angles P-C4'-P energy: -7.684 tors. eta vs tors. theta energy: -23.763 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: 7, replica: 5 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -234.708072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.708072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.708072 (E_RNA) where: Base-Base interactions energy: -142.197 where: short stacking energy: -61.417 Base-Backbone interact. energy: -0.237 local terms energy: -92.273564 where: bonds (distance) C4'-P energy: -21.074 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -23.614 flat angles P-C4'-P energy: -11.309 tors. eta vs tors. theta energy: -13.487 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: 8, replica: 1 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -127.071937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.071937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.071937 (E_RNA) where: Base-Base interactions energy: -58.859 where: short stacking energy: -36.156 Base-Backbone interact. energy: 0.448 local terms energy: -68.660490 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -15.809 flat angles P-C4'-P energy: -7.384 tors. eta vs tors. theta energy: -0.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -120.060360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.060360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.060360 (E_RNA) where: Base-Base interactions energy: -45.551 where: short stacking energy: -35.522 Base-Backbone interact. energy: 1.028 local terms energy: -75.537308 where: bonds (distance) C4'-P energy: -19.711 bonds (distance) P-C4' energy: -22.053 flat angles C4'-P-C4' energy: -16.885 flat angles P-C4'-P energy: -13.836 tors. eta vs tors. theta energy: -3.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -102.963855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.963855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.963855 (E_RNA) where: Base-Base interactions energy: -27.229 where: short stacking energy: -25.792 Base-Backbone interact. energy: -0.107 local terms energy: -75.627742 where: bonds (distance) C4'-P energy: -18.141 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -18.452 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: -2.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -393.041038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.041038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.041038 (E_RNA) where: Base-Base interactions energy: -271.484 where: short stacking energy: -122.197 Base-Backbone interact. energy: -0.587 local terms energy: -120.969881 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -36.600 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: 350 Temperature: 0.950000 Total energy: -389.745856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.745856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.745856 (E_RNA) where: Base-Base interactions energy: -264.159 where: short stacking energy: -117.416 Base-Backbone interact. energy: -0.608 local terms energy: -124.978844 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -24.597 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -35.499 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: 3, replica: 7 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -386.777722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.777722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.777722 (E_RNA) where: Base-Base interactions energy: -268.015 where: short stacking energy: -121.978 Base-Backbone interact. energy: -0.286 local terms energy: -118.476472 where: bonds (distance) C4'-P energy: -18.719 bonds (distance) P-C4' energy: -17.025 flat angles C4'-P-C4' energy: -26.474 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -38.103 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: 4, replica: 3 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -374.903811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.903811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.903811 (E_RNA) where: Base-Base interactions energy: -260.425 where: short stacking energy: -115.481 Base-Backbone interact. energy: -0.075 local terms energy: -114.403278 where: bonds (distance) C4'-P energy: -19.142 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -22.723 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -34.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -365.485240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.485240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.485240 (E_RNA) where: Base-Base interactions energy: -239.485 where: short stacking energy: -101.686 Base-Backbone interact. energy: -0.059 local terms energy: -125.941026 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -24.276 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -38.439 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: 8 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -306.134386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.134386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.134386 (E_RNA) where: Base-Base interactions energy: -197.385 where: short stacking energy: -86.832 Base-Backbone interact. energy: -0.138 local terms energy: -108.611149 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -17.788 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -28.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -260.386775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.386775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.386775 (E_RNA) where: Base-Base interactions energy: -159.642 where: short stacking energy: -70.949 Base-Backbone interact. energy: -0.028 local terms energy: -100.716956 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -24.149 flat angles P-C4'-P energy: -16.151 tors. eta vs tors. theta energy: -12.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -121.187272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.187272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.187272 (E_RNA) where: Base-Base interactions energy: -50.687 where: short stacking energy: -29.943 Base-Backbone interact. energy: -1.110 local terms energy: -69.390249 where: bonds (distance) C4'-P energy: -15.015 bonds (distance) P-C4' energy: -22.002 flat angles C4'-P-C4' energy: -21.039 flat angles P-C4'-P energy: -10.650 tors. eta vs tors. theta energy: -0.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -113.221193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.221193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.221193 (E_RNA) where: Base-Base interactions energy: -44.671 where: short stacking energy: -36.163 Base-Backbone interact. energy: -0.282 local terms energy: -68.267985 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -20.764 flat angles C4'-P-C4' energy: -11.579 flat angles P-C4'-P energy: -10.141 tors. eta vs tors. theta energy: -4.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -98.417577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.417577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.417577 (E_RNA) where: Base-Base interactions energy: -34.648 where: short stacking energy: -28.877 Base-Backbone interact. energy: -0.190 local terms energy: -63.580425 where: bonds (distance) C4'-P energy: -17.329 bonds (distance) P-C4' energy: -22.642 flat angles C4'-P-C4' energy: -19.269 flat angles P-C4'-P energy: -8.462 tors. eta vs tors. theta energy: 4.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -397.074866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.074866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.074866 (E_RNA) where: Base-Base interactions energy: -268.130 where: short stacking energy: -121.752 Base-Backbone interact. energy: -0.007 local terms energy: -128.937829 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -21.764 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -36.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -384.370259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.370259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.370259 (E_RNA) where: Base-Base interactions energy: -260.075 where: short stacking energy: -116.850 Base-Backbone interact. energy: 0.220 local terms energy: -124.515047 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -20.885 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: -33.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -377.194979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.194979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.194979 (E_RNA) where: Base-Base interactions energy: -256.927 where: short stacking energy: -112.093 Base-Backbone interact. energy: 0.199 local terms energy: -120.467030 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -25.663 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -30.491 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: 3 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -371.553759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.553759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.553759 (E_RNA) where: Base-Base interactions energy: -250.206 where: short stacking energy: -110.642 Base-Backbone interact. energy: -0.001 local terms energy: -121.346934 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -23.058 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -33.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -357.367699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.367699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.367699 (E_RNA) where: Base-Base interactions energy: -241.599 where: short stacking energy: -104.939 Base-Backbone interact. energy: -0.349 local terms energy: -115.420127 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -23.657 flat angles P-C4'-P energy: -16.110 tors. eta vs tors. theta energy: -32.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -339.150907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.150907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.150907 (E_RNA) where: Base-Base interactions energy: -225.206 where: short stacking energy: -95.541 Base-Backbone interact. energy: -0.620 local terms energy: -113.324770 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -20.241 flat angles C4'-P-C4' energy: -24.525 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -30.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -272.370550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.370550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.370550 (E_RNA) where: Base-Base interactions energy: -180.496 where: short stacking energy: -70.390 Base-Backbone interact. energy: -0.217 local terms energy: -91.657963 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -18.908 flat angles C4'-P-C4' energy: -23.349 flat angles P-C4'-P energy: -12.615 tors. eta vs tors. theta energy: -13.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -124.755895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.755895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.755895 (E_RNA) where: Base-Base interactions energy: -46.967 where: short stacking energy: -34.600 Base-Backbone interact. energy: -0.779 local terms energy: -77.010694 where: bonds (distance) C4'-P energy: -23.686 bonds (distance) P-C4' energy: -15.229 flat angles C4'-P-C4' energy: -20.207 flat angles P-C4'-P energy: -11.768 tors. eta vs tors. theta energy: -6.120 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: 9, replica: 1 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -111.234709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.234709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.234709 (E_RNA) where: Base-Base interactions energy: -36.667 where: short stacking energy: -35.649 Base-Backbone interact. energy: -0.271 local terms energy: -74.296581 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -17.591 flat angles P-C4'-P energy: -8.718 tors. eta vs tors. theta energy: 0.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -108.402043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.402043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.402043 (E_RNA) where: Base-Base interactions energy: -39.407 where: short stacking energy: -35.265 Base-Backbone interact. energy: -0.293 local terms energy: -68.702740 where: bonds (distance) C4'-P energy: -14.012 bonds (distance) P-C4' energy: -20.612 flat angles C4'-P-C4' energy: -20.358 flat angles P-C4'-P energy: -8.919 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: 1, replica: 6 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -389.646979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.646979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.646979 (E_RNA) where: Base-Base interactions energy: -262.114 where: short stacking energy: -120.970 Base-Backbone interact. energy: -0.062 local terms energy: -127.471442 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -21.667 flat angles C4'-P-C4' energy: -26.275 flat angles P-C4'-P energy: -17.209 tors. eta vs tors. theta energy: -37.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -381.027307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.027307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.027307 (E_RNA) where: Base-Base interactions energy: -262.292 where: short stacking energy: -116.376 Base-Backbone interact. energy: -0.248 local terms energy: -118.487410 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -22.626 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: -32.049 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: 7 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -381.410878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.410878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.410878 (E_RNA) where: Base-Base interactions energy: -262.192 where: short stacking energy: -117.924 Base-Backbone interact. energy: -0.000 local terms energy: -119.218576 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -17.527 flat angles C4'-P-C4' energy: -21.752 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -36.031 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: 3 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -379.269452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.269452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.269452 (E_RNA) where: Base-Base interactions energy: -258.791 where: short stacking energy: -117.346 Base-Backbone interact. energy: -0.026 local terms energy: -120.452390 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -22.565 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -34.541 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: 8 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -335.867690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.867690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.867690 (E_RNA) where: Base-Base interactions energy: -228.888 where: short stacking energy: -92.583 Base-Backbone interact. energy: -0.579 local terms energy: -106.400379 where: bonds (distance) C4'-P energy: -12.302 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -23.076 flat angles P-C4'-P energy: -14.406 tors. eta vs tors. theta energy: -29.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -353.127224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.127224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.127224 (E_RNA) where: Base-Base interactions energy: -235.876 where: short stacking energy: -104.741 Base-Backbone interact. energy: -0.009 local terms energy: -117.242001 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -20.404 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: -31.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -242.608334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.608334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.608334 (E_RNA) where: Base-Base interactions energy: -157.300 where: short stacking energy: -76.883 Base-Backbone interact. energy: -0.488 local terms energy: -84.819966 where: bonds (distance) C4'-P energy: -18.883 bonds (distance) P-C4' energy: -15.383 flat angles C4'-P-C4' energy: -19.593 flat angles P-C4'-P energy: -11.628 tors. eta vs tors. theta energy: -19.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -128.127254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.127254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.127254 (E_RNA) where: Base-Base interactions energy: -63.778 where: short stacking energy: -32.180 Base-Backbone interact. energy: 1.390 local terms energy: -65.739700 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -15.496 flat angles P-C4'-P energy: -9.217 tors. eta vs tors. theta energy: 2.281 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: 2 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -123.695107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.695107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.695107 (E_RNA) where: Base-Base interactions energy: -49.649 where: short stacking energy: -27.161 Base-Backbone interact. energy: -0.682 local terms energy: -73.364532 where: bonds (distance) C4'-P energy: -15.206 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -23.189 flat angles P-C4'-P energy: -7.161 tors. eta vs tors. theta energy: -2.269 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: 10, replica: 1 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -113.068546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.068546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.068546 (E_RNA) where: Base-Base interactions energy: -37.306 where: short stacking energy: -32.762 Base-Backbone interact. energy: -0.212 local terms energy: -75.549943 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -17.560 flat angles P-C4'-P energy: -13.175 tors. eta vs tors. theta energy: -2.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -400.879145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.879145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.879145 (E_RNA) where: Base-Base interactions energy: -273.820 where: short stacking energy: -118.826 Base-Backbone interact. energy: -1.420 local terms energy: -125.638784 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -20.560 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -36.500 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: 7 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -385.781103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.781103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.781103 (E_RNA) where: Base-Base interactions energy: -259.551 where: short stacking energy: -122.056 Base-Backbone interact. energy: -0.301 local terms energy: -125.929287 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -20.921 flat angles C4'-P-C4' energy: -26.601 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -36.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -366.970786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.970786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.970786 (E_RNA) where: Base-Base interactions energy: -253.854 where: short stacking energy: -113.589 Base-Backbone interact. energy: -0.083 local terms energy: -113.033973 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -24.051 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -28.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -370.874946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.874946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.874946 (E_RNA) where: Base-Base interactions energy: -254.552 where: short stacking energy: -114.618 Base-Backbone interact. energy: -0.964 local terms energy: -115.359406 where: bonds (distance) C4'-P energy: -17.366 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: -33.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -333.907371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.907371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.907371 (E_RNA) where: Base-Base interactions energy: -222.556 where: short stacking energy: -88.023 Base-Backbone interact. energy: -0.204 local terms energy: -111.147670 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -19.230 flat angles P-C4'-P energy: -13.750 tors. eta vs tors. theta energy: -30.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -357.418437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.418437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.418437 (E_RNA) where: Base-Base interactions energy: -246.412 where: short stacking energy: -104.064 Base-Backbone interact. energy: -1.157 local terms energy: -109.849485 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -16.342 flat angles C4'-P-C4' energy: -21.993 flat angles P-C4'-P energy: -13.875 tors. eta vs tors. theta energy: -34.024 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: 353 Temperature: 1.200000 Total energy: -233.527718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.527718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.527718 (E_RNA) where: Base-Base interactions energy: -147.276 where: short stacking energy: -63.325 Base-Backbone interact. energy: -0.680 local terms energy: -85.571526 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -20.472 flat angles P-C4'-P energy: -10.773 tors. eta vs tors. theta energy: -13.962 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: 4 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -132.475614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.475614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.475614 (E_RNA) where: Base-Base interactions energy: -45.136 where: short stacking energy: -44.637 Base-Backbone interact. energy: -0.200 local terms energy: -87.139578 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -21.634 flat angles C4'-P-C4' energy: -20.615 flat angles P-C4'-P energy: -9.079 tors. eta vs tors. theta energy: -9.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -115.341780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.341780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.341780 (E_RNA) where: Base-Base interactions energy: -34.465 where: short stacking energy: -29.840 Base-Backbone interact. energy: -0.196 local terms energy: -80.680836 where: bonds (distance) C4'-P energy: -19.868 bonds (distance) P-C4' energy: -21.804 flat angles C4'-P-C4' energy: -20.197 flat angles P-C4'-P energy: -10.808 tors. eta vs tors. theta energy: -8.004 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: 10, replica: 1 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -119.918045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.918045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.918045 (E_RNA) where: Base-Base interactions energy: -50.002 where: short stacking energy: -49.142 Base-Backbone interact. energy: -0.336 local terms energy: -69.579842 where: bonds (distance) C4'-P energy: -19.516 bonds (distance) P-C4' energy: -20.624 flat angles C4'-P-C4' energy: -15.979 flat angles P-C4'-P energy: -11.495 tors. eta vs tors. theta energy: -1.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -388.481525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.481525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.481525 (E_RNA) where: Base-Base interactions energy: -263.496 where: short stacking energy: -122.683 Base-Backbone interact. energy: -0.642 local terms energy: -124.343492 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -35.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -393.364691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.364691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.364691 (E_RNA) where: Base-Base interactions energy: -262.112 where: short stacking energy: -121.005 Base-Backbone interact. energy: -0.259 local terms energy: -130.993764 where: bonds (distance) C4'-P energy: -19.467 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -38.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -378.502595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.502595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.502595 (E_RNA) where: Base-Base interactions energy: -256.296 where: short stacking energy: -118.856 Base-Backbone interact. energy: 0.005 local terms energy: -122.211548 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -21.149 flat angles P-C4'-P energy: -15.863 tors. eta vs tors. theta energy: -38.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -369.067531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.067531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.067531 (E_RNA) where: Base-Base interactions energy: -252.293 where: short stacking energy: -113.171 Base-Backbone interact. energy: -0.019 local terms energy: -116.756076 where: bonds (distance) C4'-P energy: -17.851 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -24.359 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -35.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -356.726372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.726372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.726372 (E_RNA) where: Base-Base interactions energy: -242.992 where: short stacking energy: -109.350 Base-Backbone interact. energy: -0.424 local terms energy: -113.310370 where: bonds (distance) C4'-P energy: -15.591 bonds (distance) P-C4' energy: -19.542 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -32.217 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: 8 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -322.163817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.163817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.163817 (E_RNA) where: Base-Base interactions energy: -224.292 where: short stacking energy: -94.290 Base-Backbone interact. energy: -0.475 local terms energy: -97.396199 where: bonds (distance) C4'-P energy: -17.914 bonds (distance) P-C4' energy: -15.619 flat angles C4'-P-C4' energy: -21.383 flat angles P-C4'-P energy: -12.836 tors. eta vs tors. theta energy: -29.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -249.894538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.894538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.894538 (E_RNA) where: Base-Base interactions energy: -155.450 where: short stacking energy: -63.501 Base-Backbone interact. energy: -1.341 local terms energy: -93.103243 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -25.851 flat angles P-C4'-P energy: -11.607 tors. eta vs tors. theta energy: -10.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -118.203822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.203822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.203822 (E_RNA) where: Base-Base interactions energy: -40.064 where: short stacking energy: -33.026 Base-Backbone interact. energy: -0.360 local terms energy: -77.779942 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -15.604 flat angles P-C4'-P energy: -15.150 tors. eta vs tors. theta energy: -3.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -106.725870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.725870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.725870 (E_RNA) where: Base-Base interactions energy: -35.506 where: short stacking energy: -35.506 Base-Backbone interact. energy: -0.262 local terms energy: -70.958478 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -15.525 flat angles C4'-P-C4' energy: -22.313 flat angles P-C4'-P energy: -9.115 tors. eta vs tors. theta energy: 1.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -105.470436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.470436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.470436 (E_RNA) where: Base-Base interactions energy: -36.434 where: short stacking energy: -36.434 Base-Backbone interact. energy: -1.684 local terms energy: -67.352368 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -19.120 flat angles C4'-P-C4' energy: -20.272 flat angles P-C4'-P energy: -9.205 tors. eta vs tors. theta energy: -1.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -391.776937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.776937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.776937 (E_RNA) where: Base-Base interactions energy: -265.231 where: short stacking energy: -122.565 Base-Backbone interact. energy: -0.341 local terms energy: -126.205010 where: bonds (distance) C4'-P energy: -18.591 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -36.808 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: 355 Temperature: 0.950000 Total energy: -391.324130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.324130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.324130 (E_RNA) where: Base-Base interactions energy: -265.908 where: short stacking energy: -123.505 Base-Backbone interact. energy: -0.074 local terms energy: -125.342179 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -24.277 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -36.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -373.726403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.726403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.726403 (E_RNA) where: Base-Base interactions energy: -247.677 where: short stacking energy: -118.983 Base-Backbone interact. energy: -0.044 local terms energy: -126.005283 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -22.597 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -33.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -371.401558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.401558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.401558 (E_RNA) where: Base-Base interactions energy: -250.503 where: short stacking energy: -116.119 Base-Backbone interact. energy: -0.006 local terms energy: -120.891931 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -21.206 flat angles P-C4'-P energy: -12.999 tors. eta vs tors. theta energy: -38.829 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: 9 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -361.768539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.768539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.768539 (E_RNA) where: Base-Base interactions energy: -247.233 where: short stacking energy: -106.858 Base-Backbone interact. energy: -0.168 local terms energy: -114.367936 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -24.049 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: -31.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -334.172062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.172062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.172062 (E_RNA) where: Base-Base interactions energy: -225.111 where: short stacking energy: -94.259 Base-Backbone interact. energy: -0.502 local terms energy: -108.559653 where: bonds (distance) C4'-P energy: -19.141 bonds (distance) P-C4' energy: -20.580 flat angles C4'-P-C4' energy: -25.498 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -27.752 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: 7, replica: 5 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -223.955163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.955163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.955163 (E_RNA) where: Base-Base interactions energy: -140.954 where: short stacking energy: -59.304 Base-Backbone interact. energy: -2.601 local terms energy: -80.399822 where: bonds (distance) C4'-P energy: -13.979 bonds (distance) P-C4' energy: -17.888 flat angles C4'-P-C4' energy: -14.711 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -14.745 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: 1 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -113.354212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.354212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.354212 (E_RNA) where: Base-Base interactions energy: -43.096 where: short stacking energy: -40.490 Base-Backbone interact. energy: -0.282 local terms energy: -69.976134 where: bonds (distance) C4'-P energy: -15.264 bonds (distance) P-C4' energy: -14.983 flat angles C4'-P-C4' energy: -19.950 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -3.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -117.720556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.720556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.720556 (E_RNA) where: Base-Base interactions energy: -41.960 where: short stacking energy: -37.002 Base-Backbone interact. energy: -0.171 local terms energy: -75.589835 where: bonds (distance) C4'-P energy: -17.663 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -17.567 flat angles P-C4'-P energy: -12.977 tors. eta vs tors. theta energy: -3.683 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: 10, replica: 2 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -105.731240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.731240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.731240 (E_RNA) where: Base-Base interactions energy: -27.260 where: short stacking energy: -26.884 Base-Backbone interact. energy: -0.188 local terms energy: -78.283252 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -24.011 flat angles P-C4'-P energy: -4.632 tors. eta vs tors. theta energy: -3.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -395.596056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.596056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.596056 (E_RNA) where: Base-Base interactions energy: -262.124 where: short stacking energy: -117.347 Base-Backbone interact. energy: -0.964 local terms energy: -132.508031 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -24.515 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -40.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -380.281424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.281424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.281424 (E_RNA) where: Base-Base interactions energy: -259.048 where: short stacking energy: -109.764 Base-Backbone interact. energy: -0.529 local terms energy: -120.704480 where: bonds (distance) C4'-P energy: -22.282 bonds (distance) P-C4' energy: -21.265 flat angles C4'-P-C4' energy: -25.011 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -33.294 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: 10 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -375.012003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.012003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.012003 (E_RNA) where: Base-Base interactions energy: -257.206 where: short stacking energy: -114.823 Base-Backbone interact. energy: -0.038 local terms energy: -117.768338 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -24.870 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -34.705 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: 3 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -370.597386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.597386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.597386 (E_RNA) where: Base-Base interactions energy: -252.809 where: short stacking energy: -115.586 Base-Backbone interact. energy: 0.463 local terms energy: -118.250981 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -24.544 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -32.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -366.172368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.172368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.172368 (E_RNA) where: Base-Base interactions energy: -252.369 where: short stacking energy: -110.637 Base-Backbone interact. energy: 0.803 local terms energy: -114.606611 where: bonds (distance) C4'-P energy: -11.715 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -22.148 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -34.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -319.884182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.884182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.884182 (E_RNA) where: Base-Base interactions energy: -208.644 where: short stacking energy: -90.184 Base-Backbone interact. energy: -0.345 local terms energy: -110.894394 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -20.842 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -25.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -244.451729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.451729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.451729 (E_RNA) where: Base-Base interactions energy: -157.889 where: short stacking energy: -71.998 Base-Backbone interact. energy: -0.121 local terms energy: -86.441234 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -19.415 flat angles C4'-P-C4' energy: -20.081 flat angles P-C4'-P energy: -10.180 tors. eta vs tors. theta energy: -18.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -151.210228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.210228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.210228 (E_RNA) where: Base-Base interactions energy: -66.052 where: short stacking energy: -62.101 Base-Backbone interact. energy: -0.256 local terms energy: -84.902917 where: bonds (distance) C4'-P energy: -17.470 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -20.345 flat angles P-C4'-P energy: -9.741 tors. eta vs tors. theta energy: -15.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -111.884962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.884962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.884962 (E_RNA) where: Base-Base interactions energy: -40.962 where: short stacking energy: -32.389 Base-Backbone interact. energy: -0.398 local terms energy: -70.524407 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -17.831 flat angles C4'-P-C4' energy: -19.551 flat angles P-C4'-P energy: -7.679 tors. eta vs tors. theta energy: -0.749 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: 10, replica: 2 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -103.543983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.543983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.543983 (E_RNA) where: Base-Base interactions energy: -34.590 where: short stacking energy: -32.124 Base-Backbone interact. energy: 0.107 local terms energy: -69.060697 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -14.355 flat angles C4'-P-C4' energy: -18.479 flat angles P-C4'-P energy: -9.066 tors. eta vs tors. theta energy: -8.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -387.058151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.058151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.058151 (E_RNA) where: Base-Base interactions energy: -258.716 where: short stacking energy: -111.691 Base-Backbone interact. energy: -0.179 local terms energy: -128.163094 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -27.412 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -34.651 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: 2, replica: 7 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -386.311730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.311730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.311730 (E_RNA) where: Base-Base interactions energy: -258.487 where: short stacking energy: -117.616 Base-Backbone interact. energy: 0.047 local terms energy: -127.871625 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -26.814 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -36.102 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: 3, replica: 10 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -378.593286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.593286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.593286 (E_RNA) where: Base-Base interactions energy: -257.882 where: short stacking energy: -117.687 Base-Backbone interact. energy: -0.004 local terms energy: -120.707048 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -25.061 flat angles P-C4'-P energy: -13.260 tors. eta vs tors. theta energy: -34.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -370.953238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.953238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.953238 (E_RNA) where: Base-Base interactions energy: -246.318 where: short stacking energy: -110.288 Base-Backbone interact. energy: -0.968 local terms energy: -123.667686 where: bonds (distance) C4'-P energy: -19.733 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -34.541 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: 3 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -358.102900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.102900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.102900 (E_RNA) where: Base-Base interactions energy: -244.178 where: short stacking energy: -111.291 Base-Backbone interact. energy: -0.762 local terms energy: -113.162812 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -23.083 flat angles P-C4'-P energy: -12.730 tors. eta vs tors. theta energy: -36.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -321.537218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.537218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.537218 (E_RNA) where: Base-Base interactions energy: -214.052 where: short stacking energy: -78.492 Base-Backbone interact. energy: -0.133 local terms energy: -107.352377 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -21.515 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: -23.543 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: 5 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -259.522931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.522931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.522931 (E_RNA) where: Base-Base interactions energy: -170.160 where: short stacking energy: -63.805 Base-Backbone interact. energy: -1.230 local terms energy: -88.132822 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -21.431 flat angles C4'-P-C4' energy: -18.442 flat angles P-C4'-P energy: -15.072 tors. eta vs tors. theta energy: -12.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -118.581172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.581172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.581172 (E_RNA) where: Base-Base interactions energy: -49.922 where: short stacking energy: -49.922 Base-Backbone interact. energy: -0.076 local terms energy: -68.583323 where: bonds (distance) C4'-P energy: -15.020 bonds (distance) P-C4' energy: -16.123 flat angles C4'-P-C4' energy: -17.047 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: -2.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -102.118192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.118192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.118192 (E_RNA) where: Base-Base interactions energy: -33.842 where: short stacking energy: -28.829 Base-Backbone interact. energy: -0.158 local terms energy: -68.117609 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -17.345 flat angles C4'-P-C4' energy: -21.080 flat angles P-C4'-P energy: -10.584 tors. eta vs tors. theta energy: -0.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -114.843978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.843978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.843978 (E_RNA) where: Base-Base interactions energy: -46.356 where: short stacking energy: -46.356 Base-Backbone interact. energy: -0.154 local terms energy: -68.333952 where: bonds (distance) C4'-P energy: -16.775 bonds (distance) P-C4' energy: -18.006 flat angles C4'-P-C4' energy: -17.948 flat angles P-C4'-P energy: -7.773 tors. eta vs tors. theta energy: -7.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -388.896786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.896786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.896786 (E_RNA) where: Base-Base interactions energy: -266.201 where: short stacking energy: -118.517 Base-Backbone interact. energy: -0.684 local terms energy: -122.011655 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -25.973 flat angles P-C4'-P energy: -14.858 tors. eta vs tors. theta energy: -36.838 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: 2, replica: 7 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -395.984672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.984672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.984672 (E_RNA) where: Base-Base interactions energy: -270.474 where: short stacking energy: -119.582 Base-Backbone interact. energy: -0.046 local terms energy: -125.463961 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -23.112 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -37.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -379.520322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.520322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.520322 (E_RNA) where: Base-Base interactions energy: -266.979 where: short stacking energy: -112.531 Base-Backbone interact. energy: -0.053 local terms energy: -112.488637 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -25.166 flat angles P-C4'-P energy: -13.036 tors. eta vs tors. theta energy: -34.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -374.337205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.337205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.337205 (E_RNA) where: Base-Base interactions energy: -250.166 where: short stacking energy: -110.061 Base-Backbone interact. energy: -0.015 local terms energy: -124.155963 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -23.245 flat angles C4'-P-C4' energy: -23.442 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -33.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -330.453576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.453576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.453576 (E_RNA) where: Base-Base interactions energy: -228.047 where: short stacking energy: -93.480 Base-Backbone interact. energy: -0.020 local terms energy: -102.386519 where: bonds (distance) C4'-P energy: -14.815 bonds (distance) P-C4' energy: -20.102 flat angles C4'-P-C4' energy: -22.528 flat angles P-C4'-P energy: -16.329 tors. eta vs tors. theta energy: -28.612 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: 6, replica: 3 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -357.960164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.960164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.960164 (E_RNA) where: Base-Base interactions energy: -245.194 where: short stacking energy: -105.300 Base-Backbone interact. energy: -0.263 local terms energy: -112.503331 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -16.750 flat angles C4'-P-C4' energy: -24.020 flat angles P-C4'-P energy: -15.428 tors. eta vs tors. theta energy: -33.899 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: 5 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -248.909095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.909095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.909095 (E_RNA) where: Base-Base interactions energy: -150.774 where: short stacking energy: -67.231 Base-Backbone interact. energy: -0.418 local terms energy: -97.717313 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -17.968 flat angles C4'-P-C4' energy: -20.982 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -15.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -125.459631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.459631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.459631 (E_RNA) where: Base-Base interactions energy: -47.507 where: short stacking energy: -44.939 Base-Backbone interact. energy: -0.083 local terms energy: -77.869298 where: bonds (distance) C4'-P energy: -13.534 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -22.567 flat angles P-C4'-P energy: -14.267 tors. eta vs tors. theta energy: -5.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -115.681235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.681235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.681235 (E_RNA) where: Base-Base interactions energy: -41.652 where: short stacking energy: -41.652 Base-Backbone interact. energy: 0.913 local terms energy: -74.942152 where: bonds (distance) C4'-P energy: -17.591 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -15.848 flat angles P-C4'-P energy: -12.763 tors. eta vs tors. theta energy: -1.870 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: 4 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -106.650435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.650435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.650435 (E_RNA) where: Base-Base interactions energy: -41.134 where: short stacking energy: -32.082 Base-Backbone interact. energy: 0.573 local terms energy: -66.089559 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -17.648 flat angles C4'-P-C4' energy: -21.381 flat angles P-C4'-P energy: -4.685 tors. eta vs tors. theta energy: -0.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -398.553488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.553488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.553488 (E_RNA) where: Base-Base interactions energy: -267.004 where: short stacking energy: -117.626 Base-Backbone interact. energy: -0.603 local terms energy: -130.947366 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -37.709 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: 2, replica: 7 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -393.418489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.418489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.418489 (E_RNA) where: Base-Base interactions energy: -264.819 where: short stacking energy: -120.376 Base-Backbone interact. energy: -0.191 local terms energy: -128.408401 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -18.854 flat angles C4'-P-C4' energy: -25.779 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -37.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -370.630300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.630300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.630300 (E_RNA) where: Base-Base interactions energy: -252.283 where: short stacking energy: -116.439 Base-Backbone interact. energy: -0.023 local terms energy: -118.324565 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -22.750 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -32.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -338.318821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.318821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.318821 (E_RNA) where: Base-Base interactions energy: -238.875 where: short stacking energy: -94.196 Base-Backbone interact. energy: -0.044 local terms energy: -99.399972 where: bonds (distance) C4'-P energy: -17.936 bonds (distance) P-C4' energy: -18.983 flat angles C4'-P-C4' energy: -17.565 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -26.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -362.954125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.954125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.954125 (E_RNA) where: Base-Base interactions energy: -242.422 where: short stacking energy: -106.109 Base-Backbone interact. energy: 0.127 local terms energy: -120.659553 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -25.496 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -34.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -341.502943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.502943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.502943 (E_RNA) where: Base-Base interactions energy: -220.033 where: short stacking energy: -103.568 Base-Backbone interact. energy: 2.171 local terms energy: -123.641552 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -32.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -245.143984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.143984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.143984 (E_RNA) where: Base-Base interactions energy: -161.703 where: short stacking energy: -61.701 Base-Backbone interact. energy: -0.318 local terms energy: -83.122798 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -14.600 flat angles C4'-P-C4' energy: -17.581 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -11.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -113.894692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.894692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.894692 (E_RNA) where: Base-Base interactions energy: -38.735 where: short stacking energy: -38.735 Base-Backbone interact. energy: -0.471 local terms energy: -74.688513 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -16.728 flat angles C4'-P-C4' energy: -20.501 flat angles P-C4'-P energy: -12.262 tors. eta vs tors. theta energy: -5.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -121.207155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.207155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.207155 (E_RNA) where: Base-Base interactions energy: -50.479 where: short stacking energy: -33.737 Base-Backbone interact. energy: -0.104 local terms energy: -70.624034 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -19.326 flat angles P-C4'-P energy: -7.313 tors. eta vs tors. theta energy: 0.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -114.758538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.758538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.758538 (E_RNA) where: Base-Base interactions energy: -47.119 where: short stacking energy: -46.030 Base-Backbone interact. energy: -0.448 local terms energy: -67.191323 where: bonds (distance) C4'-P energy: -23.102 bonds (distance) P-C4' energy: -17.158 flat angles C4'-P-C4' energy: -16.883 flat angles P-C4'-P energy: -7.401 tors. eta vs tors. theta energy: -2.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -403.112483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.112483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.112483 (E_RNA) where: Base-Base interactions energy: -277.877 where: short stacking energy: -125.442 Base-Backbone interact. energy: -0.063 local terms energy: -125.172622 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -32.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -387.526321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.526321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.526321 (E_RNA) where: Base-Base interactions energy: -264.555 where: short stacking energy: -120.067 Base-Backbone interact. energy: -1.298 local terms energy: -121.672887 where: bonds (distance) C4'-P energy: -18.914 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -23.394 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -33.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -339.749650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.749650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.749650 (E_RNA) where: Base-Base interactions energy: -239.955 where: short stacking energy: -88.877 Base-Backbone interact. energy: 0.391 local terms energy: -100.186348 where: bonds (distance) C4'-P energy: -19.141 bonds (distance) P-C4' energy: -19.013 flat angles C4'-P-C4' energy: -22.932 flat angles P-C4'-P energy: -13.581 tors. eta vs tors. theta energy: -25.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -373.511438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.511438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.511438 (E_RNA) where: Base-Base interactions energy: -251.196 where: short stacking energy: -105.597 Base-Backbone interact. energy: -0.013 local terms energy: -122.302050 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -25.113 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -32.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -366.052839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.052839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.052839 (E_RNA) where: Base-Base interactions energy: -242.200 where: short stacking energy: -110.483 Base-Backbone interact. energy: -0.713 local terms energy: -123.140235 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -17.859 flat angles C4'-P-C4' energy: -23.972 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -36.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -324.505778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.505778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.505778 (E_RNA) where: Base-Base interactions energy: -214.541 where: short stacking energy: -95.264 Base-Backbone interact. energy: 0.194 local terms energy: -110.158599 where: bonds (distance) C4'-P energy: -17.565 bonds (distance) P-C4' energy: -20.715 flat angles C4'-P-C4' energy: -19.889 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -31.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -265.761236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.761236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.761236 (E_RNA) where: Base-Base interactions energy: -173.627 where: short stacking energy: -79.573 Base-Backbone interact. energy: -0.407 local terms energy: -91.727241 where: bonds (distance) C4'-P energy: -17.358 bonds (distance) P-C4' energy: -20.674 flat angles C4'-P-C4' energy: -22.100 flat angles P-C4'-P energy: -12.070 tors. eta vs tors. theta energy: -19.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -116.860331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.860331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.860331 (E_RNA) where: Base-Base interactions energy: -56.479 where: short stacking energy: -41.597 Base-Backbone interact. energy: 0.095 local terms energy: -60.475938 where: bonds (distance) C4'-P energy: -18.125 bonds (distance) P-C4' energy: -17.430 flat angles C4'-P-C4' energy: -19.487 flat angles P-C4'-P energy: -2.184 tors. eta vs tors. theta energy: -3.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -119.074191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.074191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.074191 (E_RNA) where: Base-Base interactions energy: -48.963 where: short stacking energy: -31.140 Base-Backbone interact. energy: 0.333 local terms energy: -70.443723 where: bonds (distance) C4'-P energy: -18.632 bonds (distance) P-C4' energy: -21.434 flat angles C4'-P-C4' energy: -19.335 flat angles P-C4'-P energy: -13.825 tors. eta vs tors. theta energy: 2.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -113.876092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.876092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.876092 (E_RNA) where: Base-Base interactions energy: -40.042 where: short stacking energy: -39.912 Base-Backbone interact. energy: -1.180 local terms energy: -72.654332 where: bonds (distance) C4'-P energy: -19.261 bonds (distance) P-C4' energy: -18.820 flat angles C4'-P-C4' energy: -14.022 flat angles P-C4'-P energy: -13.924 tors. eta vs tors. theta energy: -6.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -385.726722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.726722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.726722 (E_RNA) where: Base-Base interactions energy: -260.588 where: short stacking energy: -110.162 Base-Backbone interact. energy: -0.113 local terms energy: -125.025806 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -24.497 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -29.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -375.117456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.117456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.117456 (E_RNA) where: Base-Base interactions energy: -253.457 where: short stacking energy: -111.534 Base-Backbone interact. energy: -0.159 local terms energy: -121.501416 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -19.349 flat angles C4'-P-C4' energy: -26.590 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -32.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -357.821139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.821139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.821139 (E_RNA) where: Base-Base interactions energy: -238.101 where: short stacking energy: -97.434 Base-Backbone interact. energy: -1.442 local terms energy: -118.278702 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -22.308 flat angles P-C4'-P energy: -17.093 tors. eta vs tors. theta energy: -31.644 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: 4, replica: 9 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -357.659583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.659583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.659583 (E_RNA) where: Base-Base interactions energy: -240.495 where: short stacking energy: -103.469 Base-Backbone interact. energy: -0.675 local terms energy: -116.489879 where: bonds (distance) C4'-P energy: -20.129 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -24.858 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -34.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -365.894091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.894091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.894091 (E_RNA) where: Base-Base interactions energy: -249.556 where: short stacking energy: -105.300 Base-Backbone interact. energy: -0.596 local terms energy: -115.742139 where: bonds (distance) C4'-P energy: -15.188 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -24.829 flat angles P-C4'-P energy: -15.185 tors. eta vs tors. theta energy: -37.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -318.432448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.432448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.432448 (E_RNA) where: Base-Base interactions energy: -219.880 where: short stacking energy: -98.014 Base-Backbone interact. energy: -0.437 local terms energy: -98.115135 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -21.320 flat angles C4'-P-C4' energy: -19.843 flat angles P-C4'-P energy: -10.871 tors. eta vs tors. theta energy: -23.523 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: 361 Temperature: 1.200000 Total energy: -265.296466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.296466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.296466 (E_RNA) where: Base-Base interactions energy: -174.878 where: short stacking energy: -80.894 Base-Backbone interact. energy: -0.485 local terms energy: -89.933303 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -18.680 flat angles C4'-P-C4' energy: -20.212 flat angles P-C4'-P energy: -7.066 tors. eta vs tors. theta energy: -23.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -110.855884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.855884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.855884 (E_RNA) where: Base-Base interactions energy: -40.979 where: short stacking energy: -34.579 Base-Backbone interact. energy: -0.644 local terms energy: -69.232605 where: bonds (distance) C4'-P energy: -12.374 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -21.510 flat angles P-C4'-P energy: -5.219 tors. eta vs tors. theta energy: -8.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -124.551615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.551615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.551615 (E_RNA) where: Base-Base interactions energy: -47.100 where: short stacking energy: -33.356 Base-Backbone interact. energy: -0.947 local terms energy: -76.504631 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -23.177 flat angles P-C4'-P energy: -7.085 tors. eta vs tors. theta energy: -2.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -105.961175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.961175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.961175 (E_RNA) where: Base-Base interactions energy: -38.176 where: short stacking energy: -31.066 Base-Backbone interact. energy: -0.223 local terms energy: -67.562178 where: bonds (distance) C4'-P energy: -17.047 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -17.183 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: 2.989 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: 6 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -388.967315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.967315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.967315 (E_RNA) where: Base-Base interactions energy: -257.521 where: short stacking energy: -118.015 Base-Backbone interact. energy: -0.211 local terms energy: -131.235105 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -35.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -392.787356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.787356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.787356 (E_RNA) where: Base-Base interactions energy: -262.953 where: short stacking energy: -119.596 Base-Backbone interact. energy: -0.054 local terms energy: -129.779996 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -24.402 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -38.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -373.331456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.331456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.331456 (E_RNA) where: Base-Base interactions energy: -249.301 where: short stacking energy: -114.341 Base-Backbone interact. energy: -1.029 local terms energy: -123.001545 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -20.485 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -35.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -337.607017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.607017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.607017 (E_RNA) where: Base-Base interactions energy: -222.218 where: short stacking energy: -86.470 Base-Backbone interact. energy: -0.227 local terms energy: -115.161975 where: bonds (distance) C4'-P energy: -24.154 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -23.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -368.112145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.112145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.112145 (E_RNA) where: Base-Base interactions energy: -245.179 where: short stacking energy: -106.563 Base-Backbone interact. energy: -0.221 local terms energy: -122.711549 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -26.894 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -35.174 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: 6, replica: 3 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -317.389467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.389467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.389467 (E_RNA) where: Base-Base interactions energy: -203.010 where: short stacking energy: -82.475 Base-Backbone interact. energy: -0.132 local terms energy: -114.247910 where: bonds (distance) C4'-P energy: -18.098 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -24.480 flat angles P-C4'-P energy: -19.703 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: 7, replica: 5 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -262.169694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.169694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.169694 (E_RNA) where: Base-Base interactions energy: -155.590 where: short stacking energy: -77.475 Base-Backbone interact. energy: -0.355 local terms energy: -106.224828 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -23.342 flat angles P-C4'-P energy: -12.895 tors. eta vs tors. theta energy: -25.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -130.778171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.778171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.778171 (E_RNA) where: Base-Base interactions energy: -55.978 where: short stacking energy: -53.823 Base-Backbone interact. energy: -0.251 local terms energy: -74.549481 where: bonds (distance) C4'-P energy: -16.068 bonds (distance) P-C4' energy: -18.332 flat angles C4'-P-C4' energy: -19.720 flat angles P-C4'-P energy: -11.993 tors. eta vs tors. theta energy: -8.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -134.652082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.652082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.652082 (E_RNA) where: Base-Base interactions energy: -48.109 where: short stacking energy: -40.577 Base-Backbone interact. energy: -1.998 local terms energy: -84.545234 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -16.738 flat angles P-C4'-P energy: -14.746 tors. eta vs tors. theta energy: -10.269 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: 10, replica: 4 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -131.323008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.323008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.323008 (E_RNA) where: Base-Base interactions energy: -59.726 where: short stacking energy: -36.804 Base-Backbone interact. energy: 0.625 local terms energy: -72.221281 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -19.375 flat angles C4'-P-C4' energy: -19.079 flat angles P-C4'-P energy: -12.953 tors. eta vs tors. theta energy: -1.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -392.248070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.248070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.248070 (E_RNA) where: Base-Base interactions energy: -263.992 where: short stacking energy: -120.489 Base-Backbone interact. energy: -0.636 local terms energy: -127.619910 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -38.415 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: 9 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -380.084217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.084217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.084217 (E_RNA) where: Base-Base interactions energy: -252.916 where: short stacking energy: -111.021 Base-Backbone interact. energy: -0.002 local terms energy: -127.166038 where: bonds (distance) C4'-P energy: -23.198 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -23.187 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -34.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -373.491357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.491357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.491357 (E_RNA) where: Base-Base interactions energy: -254.158 where: short stacking energy: -112.993 Base-Backbone interact. energy: -0.001 local terms energy: -119.332957 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -20.081 flat angles C4'-P-C4' energy: -23.320 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -33.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -373.277522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.277522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.277522 (E_RNA) where: Base-Base interactions energy: -249.857 where: short stacking energy: -112.014 Base-Backbone interact. energy: -0.342 local terms energy: -123.077716 where: bonds (distance) C4'-P energy: -18.613 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -23.680 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -38.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -325.623640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.623640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.623640 (E_RNA) where: Base-Base interactions energy: -228.563 where: short stacking energy: -89.430 Base-Backbone interact. energy: -0.226 local terms energy: -96.834819 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -23.159 flat angles P-C4'-P energy: -10.537 tors. eta vs tors. theta energy: -21.148 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: 5 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -266.463366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.463366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.463366 (E_RNA) where: Base-Base interactions energy: -168.488 where: short stacking energy: -80.423 Base-Backbone interact. energy: 0.462 local terms energy: -98.437287 where: bonds (distance) C4'-P energy: -18.143 bonds (distance) P-C4' energy: -19.562 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -15.444 tors. eta vs tors. theta energy: -19.951 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: 3 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -314.774758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.774758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.774758 (E_RNA) where: Base-Base interactions energy: -205.003 where: short stacking energy: -88.779 Base-Backbone interact. energy: -1.111 local terms energy: -108.660544 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -24.098 flat angles P-C4'-P energy: -12.034 tors. eta vs tors. theta energy: -30.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -123.843661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.843661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.843661 (E_RNA) where: Base-Base interactions energy: -53.760 where: short stacking energy: -30.737 Base-Backbone interact. energy: -0.385 local terms energy: -69.698149 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -16.135 flat angles P-C4'-P energy: -13.256 tors. eta vs tors. theta energy: 4.787 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: 9, replica: 2 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -112.347241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.347241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.347241 (E_RNA) where: Base-Base interactions energy: -41.912 where: short stacking energy: -29.644 Base-Backbone interact. energy: 0.471 local terms energy: -70.906171 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -22.232 flat angles P-C4'-P energy: -4.088 tors. eta vs tors. theta energy: 0.503 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: 4 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -110.973878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.973878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.973878 (E_RNA) where: Base-Base interactions energy: -40.127 where: short stacking energy: -37.539 Base-Backbone interact. energy: 0.757 local terms energy: -71.604206 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -19.296 flat angles C4'-P-C4' energy: -13.576 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: -3.083 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: 1, replica: 6 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -392.129979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.129979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.129979 (E_RNA) where: Base-Base interactions energy: -262.362 where: short stacking energy: -119.264 Base-Backbone interact. energy: -0.168 local terms energy: -129.600191 where: bonds (distance) C4'-P energy: -24.957 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -24.636 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -38.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -385.094419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.094419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.094419 (E_RNA) where: Base-Base interactions energy: -259.395 where: short stacking energy: -111.712 Base-Backbone interact. energy: -0.045 local terms energy: -125.654224 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -14.696 tors. eta vs tors. theta energy: -36.690 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: 10 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -370.032334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.032334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.032334 (E_RNA) where: Base-Base interactions energy: -248.933 where: short stacking energy: -104.654 Base-Backbone interact. energy: -0.636 local terms energy: -120.463531 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -33.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -370.135814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.135814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.135814 (E_RNA) where: Base-Base interactions energy: -252.033 where: short stacking energy: -109.745 Base-Backbone interact. energy: -0.091 local terms energy: -118.012132 where: bonds (distance) C4'-P energy: -17.039 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -24.755 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -32.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -319.954002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.954002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.954002 (E_RNA) where: Base-Base interactions energy: -205.376 where: short stacking energy: -91.243 Base-Backbone interact. energy: -0.008 local terms energy: -114.570633 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -21.548 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -14.790 tors. eta vs tors. theta energy: -33.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -253.678592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.678592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.678592 (E_RNA) where: Base-Base interactions energy: -162.609 where: short stacking energy: -81.733 Base-Backbone interact. energy: -0.044 local terms energy: -91.025524 where: bonds (distance) C4'-P energy: -16.666 bonds (distance) P-C4' energy: -21.550 flat angles C4'-P-C4' energy: -23.389 flat angles P-C4'-P energy: -12.200 tors. eta vs tors. theta energy: -17.220 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: 7, replica: 3 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -303.149045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.149045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.149045 (E_RNA) where: Base-Base interactions energy: -201.247 where: short stacking energy: -86.411 Base-Backbone interact. energy: -0.090 local terms energy: -101.812438 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -21.606 flat angles C4'-P-C4' energy: -24.161 flat angles P-C4'-P energy: -10.975 tors. eta vs tors. theta energy: -23.155 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: 1 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -114.833345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.833345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.833345 (E_RNA) where: Base-Base interactions energy: -50.692 where: short stacking energy: -23.463 Base-Backbone interact. energy: 0.081 local terms energy: -64.223312 where: bonds (distance) C4'-P energy: -17.415 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -18.398 flat angles P-C4'-P energy: -7.402 tors. eta vs tors. theta energy: 1.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -111.057926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.057926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.057926 (E_RNA) where: Base-Base interactions energy: -38.389 where: short stacking energy: -30.919 Base-Backbone interact. energy: 0.510 local terms energy: -73.178724 where: bonds (distance) C4'-P energy: -24.403 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -16.148 flat angles P-C4'-P energy: -11.550 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: 2 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -97.166397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.166397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.166397 (E_RNA) where: Base-Base interactions energy: -28.641 where: short stacking energy: -29.241 Base-Backbone interact. energy: -0.360 local terms energy: -68.165327 where: bonds (distance) C4'-P energy: -16.228 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -20.433 flat angles P-C4'-P energy: -14.700 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: 6 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -391.578542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.578542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.578542 (E_RNA) where: Base-Base interactions energy: -264.150 where: short stacking energy: -116.839 Base-Backbone interact. energy: -0.473 local terms energy: -126.955984 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -14.454 tors. eta vs tors. theta energy: -37.524 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: 2, replica: 9 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -393.167567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.167567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.167567 (E_RNA) where: Base-Base interactions energy: -260.402 where: short stacking energy: -115.538 Base-Backbone interact. energy: -0.698 local terms energy: -132.067659 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -21.649 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -35.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -380.747712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.747712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.747712 (E_RNA) where: Base-Base interactions energy: -261.309 where: short stacking energy: -115.873 Base-Backbone interact. energy: -0.820 local terms energy: -118.618493 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -18.214 flat angles C4'-P-C4' energy: -25.081 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -34.716 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: 7 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -364.410868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.410868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.410868 (E_RNA) where: Base-Base interactions energy: -239.645 where: short stacking energy: -102.064 Base-Backbone interact. energy: -0.723 local terms energy: -124.043156 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: -35.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -323.382441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.382441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.382441 (E_RNA) where: Base-Base interactions energy: -216.564 where: short stacking energy: -84.758 Base-Backbone interact. energy: -0.347 local terms energy: -106.471475 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -24.348 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -22.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -296.604884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.604884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.604884 (E_RNA) where: Base-Base interactions energy: -192.020 where: short stacking energy: -84.642 Base-Backbone interact. energy: -0.230 local terms energy: -104.354833 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -19.434 flat angles C4'-P-C4' energy: -24.646 flat angles P-C4'-P energy: -14.431 tors. eta vs tors. theta energy: -26.826 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: 365 Temperature: 1.200000 Total energy: -239.390374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.390374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.390374 (E_RNA) where: Base-Base interactions energy: -148.217 where: short stacking energy: -81.027 Base-Backbone interact. energy: -0.308 local terms energy: -90.865412 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -18.479 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -13.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -137.505198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.505198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.505198 (E_RNA) where: Base-Base interactions energy: -61.596 where: short stacking energy: -52.791 Base-Backbone interact. energy: -0.178 local terms energy: -75.730923 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -22.308 flat angles C4'-P-C4' energy: -15.215 flat angles P-C4'-P energy: -8.442 tors. eta vs tors. theta energy: -7.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -112.950463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.950463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.950463 (E_RNA) where: Base-Base interactions energy: -34.155 where: short stacking energy: -26.528 Base-Backbone interact. energy: -0.410 local terms energy: -78.385361 where: bonds (distance) C4'-P energy: -17.796 bonds (distance) P-C4' energy: -19.950 flat angles C4'-P-C4' energy: -19.474 flat angles P-C4'-P energy: -16.889 tors. eta vs tors. theta energy: -4.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -102.720923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.720923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.720923 (E_RNA) where: Base-Base interactions energy: -50.106 where: short stacking energy: -39.842 Base-Backbone interact. energy: -0.178 local terms energy: -52.436383 where: bonds (distance) C4'-P energy: -11.102 bonds (distance) P-C4' energy: -14.889 flat angles C4'-P-C4' energy: -20.005 flat angles P-C4'-P energy: -10.313 tors. eta vs tors. theta energy: 3.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -382.912162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.912162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.912162 (E_RNA) where: Base-Base interactions energy: -267.220 where: short stacking energy: -122.720 Base-Backbone interact. energy: -0.948 local terms energy: -114.744305 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -20.531 flat angles P-C4'-P energy: -15.503 tors. eta vs tors. theta energy: -35.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -382.004733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.004733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.004733 (E_RNA) where: Base-Base interactions energy: -254.448 where: short stacking energy: -100.474 Base-Backbone interact. energy: -1.103 local terms energy: -126.454648 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -27.614 flat angles P-C4'-P energy: -13.791 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: 3, replica: 7 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -376.038682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.038682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.038682 (E_RNA) where: Base-Base interactions energy: -259.975 where: short stacking energy: -112.815 Base-Backbone interact. energy: -0.291 local terms energy: -115.771992 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -20.296 flat angles C4'-P-C4' energy: -24.665 flat angles P-C4'-P energy: -15.053 tors. eta vs tors. theta energy: -31.466 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: 4, replica: 10 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -371.172706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.172706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.172706 (E_RNA) where: Base-Base interactions energy: -251.797 where: short stacking energy: -115.095 Base-Backbone interact. energy: -0.416 local terms energy: -118.959755 where: bonds (distance) C4'-P energy: -17.950 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -24.466 flat angles P-C4'-P energy: -11.544 tors. eta vs tors. theta energy: -38.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -364.620509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.620509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.620509 (E_RNA) where: Base-Base interactions energy: -244.608 where: short stacking energy: -102.772 Base-Backbone interact. energy: -0.412 local terms energy: -119.601005 where: bonds (distance) C4'-P energy: -16.704 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -34.217 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: 8 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -333.300453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.300453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.300453 (E_RNA) where: Base-Base interactions energy: -220.273 where: short stacking energy: -109.451 Base-Backbone interact. energy: -0.074 local terms energy: -112.953716 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -22.475 flat angles P-C4'-P energy: -15.829 tors. eta vs tors. theta energy: -31.386 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: 366 Temperature: 1.200000 Total energy: -290.669468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.669468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.669468 (E_RNA) where: Base-Base interactions energy: -206.531 where: short stacking energy: -83.947 Base-Backbone interact. energy: -0.354 local terms energy: -83.784022 where: bonds (distance) C4'-P energy: -15.943 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -18.565 flat angles P-C4'-P energy: -4.019 tors. eta vs tors. theta energy: -21.565 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: 4 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -127.337946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.337946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.337946 (E_RNA) where: Base-Base interactions energy: -52.804 where: short stacking energy: -44.337 Base-Backbone interact. energy: -0.831 local terms energy: -73.702433 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -19.935 flat angles C4'-P-C4' energy: -13.583 flat angles P-C4'-P energy: -13.784 tors. eta vs tors. theta energy: -3.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -126.566798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.566798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.566798 (E_RNA) where: Base-Base interactions energy: -39.687 where: short stacking energy: -33.415 Base-Backbone interact. energy: -0.242 local terms energy: -86.637466 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -16.711 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: -7.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -108.071577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.071577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.071577 (E_RNA) where: Base-Base interactions energy: -39.649 where: short stacking energy: -37.941 Base-Backbone interact. energy: -0.646 local terms energy: -67.776244 where: bonds (distance) C4'-P energy: -18.631 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -11.495 flat angles P-C4'-P energy: -12.078 tors. eta vs tors. theta energy: 2.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -383.819182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.819182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.819182 (E_RNA) where: Base-Base interactions energy: -262.664 where: short stacking energy: -121.122 Base-Backbone interact. energy: -0.011 local terms energy: -121.143690 where: bonds (distance) C4'-P energy: -16.903 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -25.553 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -37.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -383.855796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.855796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.855796 (E_RNA) where: Base-Base interactions energy: -260.657 where: short stacking energy: -118.032 Base-Backbone interact. energy: -0.060 local terms energy: -123.139247 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -22.075 flat angles C4'-P-C4' energy: -24.120 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -35.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -373.216536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.216536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.216536 (E_RNA) where: Base-Base interactions energy: -257.024 where: short stacking energy: -114.117 Base-Backbone interact. energy: -0.659 local terms energy: -115.533586 where: bonds (distance) C4'-P energy: -20.071 bonds (distance) P-C4' energy: -19.176 flat angles C4'-P-C4' energy: -24.566 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -33.343 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: 4, replica: 3 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -386.581137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.581137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.581137 (E_RNA) where: Base-Base interactions energy: -265.154 where: short stacking energy: -118.894 Base-Backbone interact. energy: -0.000 local terms energy: -121.426244 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -18.961 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -16.435 tors. eta vs tors. theta energy: -36.015 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: 10 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -367.780319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.780319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.780319 (E_RNA) where: Base-Base interactions energy: -250.430 where: short stacking energy: -107.002 Base-Backbone interact. energy: -0.031 local terms energy: -117.319381 where: bonds (distance) C4'-P energy: -18.683 bonds (distance) P-C4' energy: -20.332 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -14.353 tors. eta vs tors. theta energy: -35.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -317.642983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.642983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.642983 (E_RNA) where: Base-Base interactions energy: -221.733 where: short stacking energy: -95.459 Base-Backbone interact. energy: -0.201 local terms energy: -95.709601 where: bonds (distance) C4'-P energy: -18.336 bonds (distance) P-C4' energy: -18.390 flat angles C4'-P-C4' energy: -17.141 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -24.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -293.299214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.299214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.299214 (E_RNA) where: Base-Base interactions energy: -187.726 where: short stacking energy: -81.626 Base-Backbone interact. energy: -0.140 local terms energy: -105.433270 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -18.144 flat angles C4'-P-C4' energy: -21.960 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -20.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -120.446794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.446794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.446794 (E_RNA) where: Base-Base interactions energy: -42.947 where: short stacking energy: -42.103 Base-Backbone interact. energy: -0.040 local terms energy: -77.459436 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -19.227 flat angles C4'-P-C4' energy: -19.860 flat angles P-C4'-P energy: -14.250 tors. eta vs tors. theta energy: -2.721 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: 9, replica: 4 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -110.233984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.233984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.233984 (E_RNA) where: Base-Base interactions energy: -37.095 where: short stacking energy: -36.794 Base-Backbone interact. energy: -0.585 local terms energy: -72.553966 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -17.919 flat angles C4'-P-C4' energy: -21.517 flat angles P-C4'-P energy: -12.852 tors. eta vs tors. theta energy: 0.902 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: 1 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -102.949641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.949641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.949641 (E_RNA) where: Base-Base interactions energy: -48.780 where: short stacking energy: -38.634 Base-Backbone interact. energy: -0.370 local terms energy: -53.799767 where: bonds (distance) C4'-P energy: -19.223 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -9.946 flat angles P-C4'-P energy: -7.623 tors. eta vs tors. theta energy: 3.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -389.335531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.335531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.335531 (E_RNA) where: Base-Base interactions energy: -270.390 where: short stacking energy: -121.831 Base-Backbone interact. energy: 0.553 local terms energy: -119.498874 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -35.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -390.973035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.973035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.973035 (E_RNA) where: Base-Base interactions energy: -269.645 where: short stacking energy: -124.336 Base-Backbone interact. energy: -1.004 local terms energy: -120.324298 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -24.817 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -38.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -378.947070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.947070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.947070 (E_RNA) where: Base-Base interactions energy: -257.913 where: short stacking energy: -111.397 Base-Backbone interact. energy: -0.056 local terms energy: -120.978777 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -20.585 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -36.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -376.658556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.658556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.658556 (E_RNA) where: Base-Base interactions energy: -252.799 where: short stacking energy: -117.688 Base-Backbone interact. energy: -0.408 local terms energy: -123.451736 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -21.724 flat angles C4'-P-C4' energy: -23.475 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -38.448 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: 10 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -361.343160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.343160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.343160 (E_RNA) where: Base-Base interactions energy: -248.656 where: short stacking energy: -115.476 Base-Backbone interact. energy: -0.004 local terms energy: -112.683501 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -21.092 flat angles C4'-P-C4' energy: -24.998 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: -30.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -326.911270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.911270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.911270 (E_RNA) where: Base-Base interactions energy: -217.057 where: short stacking energy: -93.665 Base-Backbone interact. energy: -0.313 local terms energy: -109.541032 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -15.583 flat angles C4'-P-C4' energy: -23.993 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -31.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -298.852037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.852037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.852037 (E_RNA) where: Base-Base interactions energy: -197.879 where: short stacking energy: -81.247 Base-Backbone interact. energy: -0.135 local terms energy: -100.837921 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -19.040 flat angles C4'-P-C4' energy: -22.758 flat angles P-C4'-P energy: -11.949 tors. eta vs tors. theta energy: -23.688 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: 8, replica: 2 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -141.333383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.333383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.333383 (E_RNA) where: Base-Base interactions energy: -60.637 where: short stacking energy: -48.145 Base-Backbone interact. energy: -0.205 local terms energy: -80.492223 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -22.050 flat angles P-C4'-P energy: -13.127 tors. eta vs tors. theta energy: -0.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -112.012112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.012112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.012112 (E_RNA) where: Base-Base interactions energy: -39.142 where: short stacking energy: -37.807 Base-Backbone interact. energy: 0.968 local terms energy: -73.837263 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -18.184 flat angles P-C4'-P energy: -10.969 tors. eta vs tors. theta energy: 1.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -108.544770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.544770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.544770 (E_RNA) where: Base-Base interactions energy: -39.093 where: short stacking energy: -34.699 Base-Backbone interact. energy: -0.138 local terms energy: -69.314081 where: bonds (distance) C4'-P energy: -16.535 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -17.354 flat angles P-C4'-P energy: -9.088 tors. eta vs tors. theta energy: 0.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -397.631145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.631145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.631145 (E_RNA) where: Base-Base interactions energy: -271.847 where: short stacking energy: -131.134 Base-Backbone interact. energy: -0.677 local terms energy: -125.107159 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -22.145 flat angles C4'-P-C4' energy: -27.847 flat angles P-C4'-P energy: -12.258 tors. eta vs tors. theta energy: -38.125 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: 2, replica: 6 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -379.862453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.862453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.862453 (E_RNA) where: Base-Base interactions energy: -263.934 where: short stacking energy: -114.931 Base-Backbone interact. energy: -0.010 local terms energy: -115.918571 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -23.470 flat angles C4'-P-C4' energy: -20.447 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -33.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -373.920130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.920130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.920130 (E_RNA) where: Base-Base interactions energy: -255.780 where: short stacking energy: -111.331 Base-Backbone interact. energy: -0.007 local terms energy: -118.133418 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -19.508 flat angles C4'-P-C4' energy: -24.585 flat angles P-C4'-P energy: -10.886 tors. eta vs tors. theta energy: -36.626 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: 3 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -371.518348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.518348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.518348 (E_RNA) where: Base-Base interactions energy: -253.267 where: short stacking energy: -107.029 Base-Backbone interact. energy: -0.014 local terms energy: -118.236767 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -22.056 flat angles C4'-P-C4' energy: -23.870 flat angles P-C4'-P energy: -17.269 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: 5, replica: 10 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -362.459694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.459694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.459694 (E_RNA) where: Base-Base interactions energy: -247.362 where: short stacking energy: -113.387 Base-Backbone interact. energy: -0.002 local terms energy: -115.095692 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -14.673 flat angles C4'-P-C4' energy: -24.170 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -35.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -334.536669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.536669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.536669 (E_RNA) where: Base-Base interactions energy: -231.993 where: short stacking energy: -95.702 Base-Backbone interact. energy: -0.101 local terms energy: -102.443562 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -20.026 flat angles C4'-P-C4' energy: -24.199 flat angles P-C4'-P energy: -13.828 tors. eta vs tors. theta energy: -25.218 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: 7, replica: 5 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -319.738873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.738873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.738873 (E_RNA) where: Base-Base interactions energy: -214.091 where: short stacking energy: -81.029 Base-Backbone interact. energy: -0.199 local terms energy: -105.449035 where: bonds (distance) C4'-P energy: -16.271 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -20.798 flat angles P-C4'-P energy: -16.077 tors. eta vs tors. theta energy: -27.909 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: 8, replica: 1 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -113.570601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.570601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.570601 (E_RNA) where: Base-Base interactions energy: -43.158 where: short stacking energy: -40.521 Base-Backbone interact. energy: -0.384 local terms energy: -70.029439 where: bonds (distance) C4'-P energy: -20.267 bonds (distance) P-C4' energy: -15.048 flat angles C4'-P-C4' energy: -17.496 flat angles P-C4'-P energy: -12.601 tors. eta vs tors. theta energy: -4.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -117.289170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.289170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.289170 (E_RNA) where: Base-Base interactions energy: -39.321 where: short stacking energy: -37.790 Base-Backbone interact. energy: -0.107 local terms energy: -77.860989 where: bonds (distance) C4'-P energy: -9.787 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -22.000 flat angles P-C4'-P energy: -7.806 tors. eta vs tors. theta energy: -10.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -124.348080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.348080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.348080 (E_RNA) where: Base-Base interactions energy: -50.532 where: short stacking energy: -47.847 Base-Backbone interact. energy: 1.720 local terms energy: -75.536111 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -13.684 flat angles P-C4'-P energy: -11.251 tors. eta vs tors. theta energy: -8.189 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: 1, replica: 7 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -391.872935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.872935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.872935 (E_RNA) where: Base-Base interactions energy: -273.984 where: short stacking energy: -120.868 Base-Backbone interact. energy: -0.001 local terms energy: -117.888020 where: bonds (distance) C4'-P energy: -15.734 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -22.596 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -34.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -382.457140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.457140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.457140 (E_RNA) where: Base-Base interactions energy: -263.365 where: short stacking energy: -115.417 Base-Backbone interact. energy: -0.629 local terms energy: -118.462565 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -19.461 flat angles C4'-P-C4' energy: -24.437 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -34.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -377.314839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.314839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.314839 (E_RNA) where: Base-Base interactions energy: -256.467 where: short stacking energy: -113.797 Base-Backbone interact. energy: 0.326 local terms energy: -121.173144 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -21.270 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -35.452 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: 4, replica: 9 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -366.781426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.781426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.781426 (E_RNA) where: Base-Base interactions energy: -246.164 where: short stacking energy: -115.143 Base-Backbone interact. energy: -0.739 local terms energy: -119.877941 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -19.971 flat angles C4'-P-C4' energy: -26.638 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -35.630 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: 5, replica: 10 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -357.972862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.972862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.972862 (E_RNA) where: Base-Base interactions energy: -247.702 where: short stacking energy: -110.624 Base-Backbone interact. energy: -0.011 local terms energy: -110.259851 where: bonds (distance) C4'-P energy: -17.653 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -21.198 flat angles P-C4'-P energy: -13.854 tors. eta vs tors. theta energy: -34.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -313.297825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.297825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.297825 (E_RNA) where: Base-Base interactions energy: -207.228 where: short stacking energy: -88.801 Base-Backbone interact. energy: -1.508 local terms energy: -104.561830 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -25.572 flat angles P-C4'-P energy: -11.072 tors. eta vs tors. theta energy: -25.147 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: 7, replica: 5 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -311.827440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.827440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.827440 (E_RNA) where: Base-Base interactions energy: -216.508 where: short stacking energy: -95.707 Base-Backbone interact. energy: -0.102 local terms energy: -95.217802 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -13.462 flat angles C4'-P-C4' energy: -21.735 flat angles P-C4'-P energy: -11.982 tors. eta vs tors. theta energy: -29.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -138.939416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.939416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.939416 (E_RNA) where: Base-Base interactions energy: -53.351 where: short stacking energy: -47.929 Base-Backbone interact. energy: -0.153 local terms energy: -85.435923 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -20.571 flat angles P-C4'-P energy: -8.827 tors. eta vs tors. theta energy: -10.053 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: 2 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -115.859022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.859022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.859022 (E_RNA) where: Base-Base interactions energy: -47.657 where: short stacking energy: -35.640 Base-Backbone interact. energy: -0.615 local terms energy: -67.587612 where: bonds (distance) C4'-P energy: -16.571 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -19.781 flat angles P-C4'-P energy: -11.488 tors. eta vs tors. theta energy: 3.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -112.744411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.744411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.744411 (E_RNA) where: Base-Base interactions energy: -35.740 where: short stacking energy: -27.572 Base-Backbone interact. energy: -0.221 local terms energy: -76.782887 where: bonds (distance) C4'-P energy: -18.980 bonds (distance) P-C4' energy: -22.163 flat angles C4'-P-C4' energy: -16.269 flat angles P-C4'-P energy: -8.430 tors. eta vs tors. theta energy: -10.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -387.907635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.907635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.907635 (E_RNA) where: Base-Base interactions energy: -262.326 where: short stacking energy: -117.788 Base-Backbone interact. energy: -0.094 local terms energy: -125.487699 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -33.138 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: 3 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -383.468796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.468796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.468796 (E_RNA) where: Base-Base interactions energy: -265.210 where: short stacking energy: -121.271 Base-Backbone interact. energy: -0.803 local terms energy: -117.455162 where: bonds (distance) C4'-P energy: -23.554 bonds (distance) P-C4' energy: -19.365 flat angles C4'-P-C4' energy: -25.845 flat angles P-C4'-P energy: -12.238 tors. eta vs tors. theta energy: -36.454 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: 6 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -384.087291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.087291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.087291 (E_RNA) where: Base-Base interactions energy: -267.532 where: short stacking energy: -117.222 Base-Backbone interact. energy: -0.048 local terms energy: -116.506773 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -23.493 flat angles P-C4'-P energy: -14.836 tors. eta vs tors. theta energy: -35.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -372.461564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.461564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.461564 (E_RNA) where: Base-Base interactions energy: -247.244 where: short stacking energy: -109.830 Base-Backbone interact. energy: -0.246 local terms energy: -124.971864 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -31.735 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: 9 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -357.973884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.973884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.973884 (E_RNA) where: Base-Base interactions energy: -254.577 where: short stacking energy: -113.645 Base-Backbone interact. energy: -0.052 local terms energy: -103.344596 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -13.072 flat angles C4'-P-C4' energy: -22.109 flat angles P-C4'-P energy: -14.638 tors. eta vs tors. theta energy: -32.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -316.847612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.847612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.847612 (E_RNA) where: Base-Base interactions energy: -218.756 where: short stacking energy: -92.229 Base-Backbone interact. energy: 1.108 local terms energy: -99.200498 where: bonds (distance) C4'-P energy: -18.605 bonds (distance) P-C4' energy: -20.933 flat angles C4'-P-C4' energy: -21.269 flat angles P-C4'-P energy: -15.371 tors. eta vs tors. theta energy: -23.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -312.743177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.743177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.743177 (E_RNA) where: Base-Base interactions energy: -213.552 where: short stacking energy: -82.779 Base-Backbone interact. energy: -0.015 local terms energy: -99.176527 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -18.285 flat angles C4'-P-C4' energy: -18.641 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -23.040 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: 2 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -122.389828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.389828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.389828 (E_RNA) where: Base-Base interactions energy: -44.606 where: short stacking energy: -44.795 Base-Backbone interact. energy: 0.733 local terms energy: -78.516767 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -19.955 flat angles C4'-P-C4' energy: -19.016 flat angles P-C4'-P energy: -8.158 tors. eta vs tors. theta energy: -10.145 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: 9, replica: 1 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -115.177594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.177594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.177594 (E_RNA) where: Base-Base interactions energy: -55.955 where: short stacking energy: -39.897 Base-Backbone interact. energy: 0.460 local terms energy: -59.682655 where: bonds (distance) C4'-P energy: -18.449 bonds (distance) P-C4' energy: -16.701 flat angles C4'-P-C4' energy: -17.995 flat angles P-C4'-P energy: -6.726 tors. eta vs tors. theta energy: 0.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -109.923297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.923297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.923297 (E_RNA) where: Base-Base interactions energy: -54.121 where: short stacking energy: -37.630 Base-Backbone interact. energy: 0.024 local terms energy: -55.825607 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -15.608 flat angles C4'-P-C4' energy: -16.425 flat angles P-C4'-P energy: -6.595 tors. eta vs tors. theta energy: 4.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -386.735782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.735782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.735782 (E_RNA) where: Base-Base interactions energy: -267.017 where: short stacking energy: -114.707 Base-Backbone interact. energy: -0.091 local terms energy: -119.627561 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -21.652 flat angles C4'-P-C4' energy: -22.592 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -35.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -381.190915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.190915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.190915 (E_RNA) where: Base-Base interactions energy: -254.676 where: short stacking energy: -113.981 Base-Backbone interact. energy: -0.002 local terms energy: -126.513015 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -22.351 flat angles C4'-P-C4' energy: -23.748 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -36.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -382.149997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.149997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.149997 (E_RNA) where: Base-Base interactions energy: -255.956 where: short stacking energy: -110.387 Base-Backbone interact. energy: -0.001 local terms energy: -126.192887 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -22.209 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -32.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -354.982419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.982419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.982419 (E_RNA) where: Base-Base interactions energy: -256.553 where: short stacking energy: -114.312 Base-Backbone interact. energy: -1.099 local terms energy: -97.330124 where: bonds (distance) C4'-P energy: -12.375 bonds (distance) P-C4' energy: -12.350 flat angles C4'-P-C4' energy: -23.658 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -30.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -352.810799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.810799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.810799 (E_RNA) where: Base-Base interactions energy: -236.556 where: short stacking energy: -104.925 Base-Backbone interact. energy: -0.795 local terms energy: -115.459630 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -23.160 flat angles C4'-P-C4' energy: -24.903 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -30.051 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: 5 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -273.383028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.383028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.383028 (E_RNA) where: Base-Base interactions energy: -172.429 where: short stacking energy: -80.757 Base-Backbone interact. energy: -0.247 local terms energy: -100.706622 where: bonds (distance) C4'-P energy: -16.728 bonds (distance) P-C4' energy: -21.857 flat angles C4'-P-C4' energy: -20.196 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -25.333 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: 7, replica: 8 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -312.174451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.174451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.174451 (E_RNA) where: Base-Base interactions energy: -208.804 where: short stacking energy: -85.782 Base-Backbone interact. energy: -0.465 local terms energy: -102.905761 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -19.354 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -20.539 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: 8, replica: 2 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -122.979474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.979474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.979474 (E_RNA) where: Base-Base interactions energy: -38.601 where: short stacking energy: -30.280 Base-Backbone interact. energy: -0.601 local terms energy: -83.777848 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -20.855 flat angles P-C4'-P energy: -12.788 tors. eta vs tors. theta energy: -4.051 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: 4 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -122.077663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.077663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.077663 (E_RNA) where: Base-Base interactions energy: -40.868 where: short stacking energy: -40.756 Base-Backbone interact. energy: -0.327 local terms energy: -80.883106 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -17.314 flat angles C4'-P-C4' energy: -18.153 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -3.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -108.823119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.823119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.823119 (E_RNA) where: Base-Base interactions energy: -43.279 where: short stacking energy: -37.104 Base-Backbone interact. energy: -0.172 local terms energy: -65.371931 where: bonds (distance) C4'-P energy: -15.234 bonds (distance) P-C4' energy: -16.880 flat angles C4'-P-C4' energy: -16.135 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -2.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -396.819759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.819759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.819759 (E_RNA) where: Base-Base interactions energy: -270.773 where: short stacking energy: -123.762 Base-Backbone interact. energy: -0.454 local terms energy: -125.593150 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -21.664 flat angles C4'-P-C4' energy: -26.277 flat angles P-C4'-P energy: -20.170 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: 2, replica: 3 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -389.521089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.521089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.521089 (E_RNA) where: Base-Base interactions energy: -262.598 where: short stacking energy: -122.761 Base-Backbone interact. energy: -0.012 local terms energy: -126.911801 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -24.491 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: -37.081 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: 10 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -374.364699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.364699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.364699 (E_RNA) where: Base-Base interactions energy: -250.943 where: short stacking energy: -111.376 Base-Backbone interact. energy: -0.277 local terms energy: -123.144188 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -25.060 flat angles P-C4'-P energy: -15.804 tors. eta vs tors. theta energy: -35.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -376.912588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.912588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.912588 (E_RNA) where: Base-Base interactions energy: -260.499 where: short stacking energy: -117.948 Base-Backbone interact. energy: -0.313 local terms energy: -116.100101 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -19.297 flat angles C4'-P-C4' energy: -22.577 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: -33.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -365.671153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.671153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.671153 (E_RNA) where: Base-Base interactions energy: -258.167 where: short stacking energy: -112.698 Base-Backbone interact. energy: -0.044 local terms energy: -107.460244 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -11.027 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -11.841 tors. eta vs tors. theta energy: -34.857 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: 8 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -328.981195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.981195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.981195 (E_RNA) where: Base-Base interactions energy: -229.864 where: short stacking energy: -90.202 Base-Backbone interact. energy: -0.251 local terms energy: -98.865898 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -16.069 flat angles C4'-P-C4' energy: -18.241 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -27.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -258.115022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.115022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.115022 (E_RNA) where: Base-Base interactions energy: -152.776 where: short stacking energy: -74.215 Base-Backbone interact. energy: -0.549 local terms energy: -104.789949 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -21.464 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -18.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -126.392955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.392955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.392955 (E_RNA) where: Base-Base interactions energy: -37.430 where: short stacking energy: -34.572 Base-Backbone interact. energy: -1.013 local terms energy: -87.950705 where: bonds (distance) C4'-P energy: -19.340 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -21.372 flat angles P-C4'-P energy: -16.791 tors. eta vs tors. theta energy: -4.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -125.727192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.727192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.727192 (E_RNA) where: Base-Base interactions energy: -48.348 where: short stacking energy: -44.712 Base-Backbone interact. energy: -1.273 local terms energy: -76.105896 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -16.928 flat angles C4'-P-C4' energy: -16.429 flat angles P-C4'-P energy: -10.498 tors. eta vs tors. theta energy: -10.423 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: 1 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -101.185406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.185406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.185406 (E_RNA) where: Base-Base interactions energy: -36.033 where: short stacking energy: -23.885 Base-Backbone interact. energy: -0.444 local terms energy: -64.708213 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -20.176 flat angles C4'-P-C4' energy: -15.164 flat angles P-C4'-P energy: -11.169 tors. eta vs tors. theta energy: 4.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -393.054948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.054948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.054948 (E_RNA) where: Base-Base interactions energy: -264.268 where: short stacking energy: -114.493 Base-Backbone interact. energy: -0.510 local terms energy: -128.276582 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -20.223 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -34.459 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: 2, replica: 3 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -386.839675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.839675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.839675 (E_RNA) where: Base-Base interactions energy: -262.947 where: short stacking energy: -117.046 Base-Backbone interact. energy: -0.181 local terms energy: -123.711277 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -25.096 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -35.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -383.195722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.195722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.195722 (E_RNA) where: Base-Base interactions energy: -266.663 where: short stacking energy: -114.451 Base-Backbone interact. energy: -0.000 local terms energy: -116.532362 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -24.715 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -34.127 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: 6 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -379.630192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.630192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.630192 (E_RNA) where: Base-Base interactions energy: -260.242 where: short stacking energy: -117.795 Base-Backbone interact. energy: -0.662 local terms energy: -118.726614 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -24.187 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -35.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -372.083037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.083037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.083037 (E_RNA) where: Base-Base interactions energy: -245.864 where: short stacking energy: -105.988 Base-Backbone interact. energy: -0.625 local terms energy: -125.593998 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -36.296 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: 8 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -303.489793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.489793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.489793 (E_RNA) where: Base-Base interactions energy: -202.496 where: short stacking energy: -80.821 Base-Backbone interact. energy: -0.963 local terms energy: -100.031128 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -24.391 flat angles P-C4'-P energy: -11.150 tors. eta vs tors. theta energy: -22.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -298.783266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.783266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.783266 (E_RNA) where: Base-Base interactions energy: -197.827 where: short stacking energy: -82.074 Base-Backbone interact. energy: -0.203 local terms energy: -100.753057 where: bonds (distance) C4'-P energy: -22.283 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -21.437 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -18.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -131.446804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.446804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.446804 (E_RNA) where: Base-Base interactions energy: -56.142 where: short stacking energy: -41.910 Base-Backbone interact. energy: -0.387 local terms energy: -74.917532 where: bonds (distance) C4'-P energy: -18.285 bonds (distance) P-C4' energy: -21.018 flat angles C4'-P-C4' energy: -17.457 flat angles P-C4'-P energy: -14.119 tors. eta vs tors. theta energy: -4.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -131.698635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.698635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.698635 (E_RNA) where: Base-Base interactions energy: -49.668 where: short stacking energy: -42.009 Base-Backbone interact. energy: -0.194 local terms energy: -81.836974 where: bonds (distance) C4'-P energy: -19.720 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -16.777 flat angles P-C4'-P energy: -16.961 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: 2 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -103.788794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.788794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.788794 (E_RNA) where: Base-Base interactions energy: -34.422 where: short stacking energy: -29.002 Base-Backbone interact. energy: -0.508 local terms energy: -68.859036 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -15.467 flat angles P-C4'-P energy: -9.676 tors. eta vs tors. theta energy: 2.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -399.060921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.060921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.060921 (E_RNA) where: Base-Base interactions energy: -267.947 where: short stacking energy: -125.969 Base-Backbone interact. energy: 1.891 local terms energy: -133.004294 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -36.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -387.357405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.357405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.357405 (E_RNA) where: Base-Base interactions energy: -257.295 where: short stacking energy: -120.883 Base-Backbone interact. energy: -0.417 local terms energy: -129.644919 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -23.955 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -38.007 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: 3 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -377.050403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.050403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.050403 (E_RNA) where: Base-Base interactions energy: -253.264 where: short stacking energy: -115.021 Base-Backbone interact. energy: -0.099 local terms energy: -123.687861 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -25.241 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -37.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -371.821177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.821177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.821177 (E_RNA) where: Base-Base interactions energy: -250.435 where: short stacking energy: -116.046 Base-Backbone interact. energy: 0.042 local terms energy: -121.428536 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -21.536 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: -34.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -360.384304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.384304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.384304 (E_RNA) where: Base-Base interactions energy: -241.257 where: short stacking energy: -98.761 Base-Backbone interact. energy: -0.091 local terms energy: -119.035925 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -25.658 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -31.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -326.595163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.595163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.595163 (E_RNA) where: Base-Base interactions energy: -226.791 where: short stacking energy: -85.671 Base-Backbone interact. energy: -0.097 local terms energy: -99.706318 where: bonds (distance) C4'-P energy: -18.213 bonds (distance) P-C4' energy: -17.174 flat angles C4'-P-C4' energy: -25.436 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -21.218 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: 7, replica: 5 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -282.802862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.802862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.802862 (E_RNA) where: Base-Base interactions energy: -189.021 where: short stacking energy: -72.471 Base-Backbone interact. energy: -0.231 local terms energy: -93.550561 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -14.773 flat angles P-C4'-P energy: -10.826 tors. eta vs tors. theta energy: -23.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -127.498731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.498731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.498731 (E_RNA) where: Base-Base interactions energy: -46.300 where: short stacking energy: -41.240 Base-Backbone interact. energy: -0.295 local terms energy: -80.903501 where: bonds (distance) C4'-P energy: -17.875 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -19.276 flat angles P-C4'-P energy: -12.170 tors. eta vs tors. theta energy: -6.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -114.630347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.630347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.630347 (E_RNA) where: Base-Base interactions energy: -39.703 where: short stacking energy: -39.703 Base-Backbone interact. energy: -0.320 local terms energy: -74.608269 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -15.625 flat angles P-C4'-P energy: -9.083 tors. eta vs tors. theta energy: -3.401 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: 10, replica: 2 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -114.979041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.979041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.979041 (E_RNA) where: Base-Base interactions energy: -33.069 where: short stacking energy: -33.069 Base-Backbone interact. energy: -0.700 local terms energy: -81.210655 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -17.874 flat angles P-C4'-P energy: -9.540 tors. eta vs tors. theta energy: -6.387 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: 10 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -396.563527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.563527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.563527 (E_RNA) where: Base-Base interactions energy: -274.223 where: short stacking energy: -126.074 Base-Backbone interact. energy: -1.357 local terms energy: -120.983837 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -20.211 flat angles C4'-P-C4' energy: -27.202 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -35.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -382.659605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.659605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.659605 (E_RNA) where: Base-Base interactions energy: -259.727 where: short stacking energy: -118.859 Base-Backbone interact. energy: -0.698 local terms energy: -122.234773 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -20.265 flat angles C4'-P-C4' energy: -24.184 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -37.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -368.537650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.537650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.537650 (E_RNA) where: Base-Base interactions energy: -254.769 where: short stacking energy: -111.935 Base-Backbone interact. energy: -0.219 local terms energy: -113.549418 where: bonds (distance) C4'-P energy: -17.967 bonds (distance) P-C4' energy: -19.944 flat angles C4'-P-C4' energy: -25.427 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -31.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -374.448720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.448720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.448720 (E_RNA) where: Base-Base interactions energy: -256.522 where: short stacking energy: -114.088 Base-Backbone interact. energy: -0.375 local terms energy: -117.551789 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -25.727 flat angles P-C4'-P energy: -12.588 tors. eta vs tors. theta energy: -34.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -376.532967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.532967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.532967 (E_RNA) where: Base-Base interactions energy: -257.727 where: short stacking energy: -122.545 Base-Backbone interact. energy: -0.391 local terms energy: -118.415065 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -23.272 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -37.938 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: 8 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -339.347650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.347650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.347650 (E_RNA) where: Base-Base interactions energy: -233.355 where: short stacking energy: -100.727 Base-Backbone interact. energy: -0.079 local terms energy: -105.913928 where: bonds (distance) C4'-P energy: -16.101 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -20.734 flat angles P-C4'-P energy: -14.430 tors. eta vs tors. theta energy: -30.936 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: 5 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -285.255969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.255969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.255969 (E_RNA) where: Base-Base interactions energy: -186.150 where: short stacking energy: -76.335 Base-Backbone interact. energy: -0.969 local terms energy: -98.136695 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -22.472 flat angles P-C4'-P energy: -14.036 tors. eta vs tors. theta energy: -19.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -122.058195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.058195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.058195 (E_RNA) where: Base-Base interactions energy: -46.238 where: short stacking energy: -42.190 Base-Backbone interact. energy: -0.818 local terms energy: -75.002147 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -5.058 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: -7.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -113.223887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.223887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.223887 (E_RNA) where: Base-Base interactions energy: -40.807 where: short stacking energy: -39.418 Base-Backbone interact. energy: -0.542 local terms energy: -71.873948 where: bonds (distance) C4'-P energy: -19.037 bonds (distance) P-C4' energy: -17.887 flat angles C4'-P-C4' energy: -16.090 flat angles P-C4'-P energy: -16.087 tors. eta vs tors. theta energy: -2.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -102.736633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.736633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.736633 (E_RNA) where: Base-Base interactions energy: -37.456 where: short stacking energy: -37.255 Base-Backbone interact. energy: -0.114 local terms energy: -65.166121 where: bonds (distance) C4'-P energy: -18.504 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -12.485 flat angles P-C4'-P energy: -4.077 tors. eta vs tors. theta energy: -3.397 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: 1, replica: 10 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -390.002819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.002819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.002819 (E_RNA) where: Base-Base interactions energy: -268.114 where: short stacking energy: -123.052 Base-Backbone interact. energy: -0.553 local terms energy: -121.335882 where: bonds (distance) C4'-P energy: -18.830 bonds (distance) P-C4' energy: -22.565 flat angles C4'-P-C4' energy: -24.064 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -37.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -390.187912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.187912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.187912 (E_RNA) where: Base-Base interactions energy: -269.320 where: short stacking energy: -120.542 Base-Backbone interact. energy: -0.000 local terms energy: -120.867857 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -18.121 flat angles C4'-P-C4' energy: -24.472 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -38.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -381.580188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.580188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.580188 (E_RNA) where: Base-Base interactions energy: -264.587 where: short stacking energy: -117.947 Base-Backbone interact. energy: -0.271 local terms energy: -116.722949 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -22.501 flat angles P-C4'-P energy: -14.371 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: 4, replica: 6 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -374.934776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.934776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.934776 (E_RNA) where: Base-Base interactions energy: -256.848 where: short stacking energy: -108.695 Base-Backbone interact. energy: -0.107 local terms energy: -117.979614 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -30.930 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: 3 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -351.944472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.944472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.944472 (E_RNA) where: Base-Base interactions energy: -233.370 where: short stacking energy: -108.299 Base-Backbone interact. energy: -0.373 local terms energy: -118.200918 where: bonds (distance) C4'-P energy: -15.473 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -24.982 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -35.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -323.461993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.461993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.461993 (E_RNA) where: Base-Base interactions energy: -221.035 where: short stacking energy: -93.189 Base-Backbone interact. energy: -0.181 local terms energy: -102.246072 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -19.129 flat angles C4'-P-C4' energy: -22.704 flat angles P-C4'-P energy: -14.478 tors. eta vs tors. theta energy: -27.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -308.981404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.981404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.981404 (E_RNA) where: Base-Base interactions energy: -213.411 where: short stacking energy: -79.236 Base-Backbone interact. energy: -0.149 local terms energy: -95.421027 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -23.010 flat angles P-C4'-P energy: -9.299 tors. eta vs tors. theta energy: -22.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -118.652607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.652607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.652607 (E_RNA) where: Base-Base interactions energy: -54.619 where: short stacking energy: -40.412 Base-Backbone interact. energy: -0.363 local terms energy: -63.670474 where: bonds (distance) C4'-P energy: -16.243 bonds (distance) P-C4' energy: -20.071 flat angles C4'-P-C4' energy: -16.626 flat angles P-C4'-P energy: -7.885 tors. eta vs tors. theta energy: -2.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -112.199774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.199774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.199774 (E_RNA) where: Base-Base interactions energy: -47.081 where: short stacking energy: -40.528 Base-Backbone interact. energy: 1.907 local terms energy: -67.024933 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -14.759 flat angles P-C4'-P energy: -11.867 tors. eta vs tors. theta energy: 2.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -131.953154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.953154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.953154 (E_RNA) where: Base-Base interactions energy: -47.928 where: short stacking energy: -29.301 Base-Backbone interact. energy: -0.716 local terms energy: -83.308239 where: bonds (distance) C4'-P energy: -21.186 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -20.723 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: 2.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -390.321998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.321998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.321998 (E_RNA) where: Base-Base interactions energy: -259.867 where: short stacking energy: -116.448 Base-Backbone interact. energy: -0.285 local terms energy: -130.170117 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -37.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -387.025016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.025016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.025016 (E_RNA) where: Base-Base interactions energy: -263.835 where: short stacking energy: -123.001 Base-Backbone interact. energy: -0.471 local terms energy: -122.719502 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -24.850 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -37.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -375.952546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.952546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.952546 (E_RNA) where: Base-Base interactions energy: -256.732 where: short stacking energy: -116.823 Base-Backbone interact. energy: 0.226 local terms energy: -119.446565 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -25.175 flat angles P-C4'-P energy: -14.286 tors. eta vs tors. theta energy: -32.539 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: 7 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -366.960507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.960507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.960507 (E_RNA) where: Base-Base interactions energy: -249.798 where: short stacking energy: -108.496 Base-Backbone interact. energy: -0.046 local terms energy: -117.116104 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -24.945 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -31.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -330.238646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.238646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.238646 (E_RNA) where: Base-Base interactions energy: -228.106 where: short stacking energy: -87.826 Base-Backbone interact. energy: -0.581 local terms energy: -101.551690 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -21.249 flat angles P-C4'-P energy: -11.454 tors. eta vs tors. theta energy: -25.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -330.637405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.637405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.637405 (E_RNA) where: Base-Base interactions energy: -230.638 where: short stacking energy: -104.364 Base-Backbone interact. energy: -0.430 local terms energy: -99.569480 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -16.834 flat angles C4'-P-C4' energy: -21.225 flat angles P-C4'-P energy: -14.959 tors. eta vs tors. theta energy: -24.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -322.151975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.151975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.151975 (E_RNA) where: Base-Base interactions energy: -228.102 where: short stacking energy: -87.563 Base-Backbone interact. energy: 0.093 local terms energy: -94.143050 where: bonds (distance) C4'-P energy: -16.865 bonds (distance) P-C4' energy: -18.047 flat angles C4'-P-C4' energy: -17.797 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -23.930 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: 4 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -128.853039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.853039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.853039 (E_RNA) where: Base-Base interactions energy: -40.141 where: short stacking energy: -40.569 Base-Backbone interact. energy: -0.140 local terms energy: -88.571927 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -19.066 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -5.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -120.517456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.517456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.517456 (E_RNA) where: Base-Base interactions energy: -43.252 where: short stacking energy: -37.722 Base-Backbone interact. energy: -0.201 local terms energy: -77.064851 where: bonds (distance) C4'-P energy: -19.894 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -16.198 flat angles P-C4'-P energy: -10.594 tors. eta vs tors. theta energy: -6.185 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: 10, replica: 1 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -107.002993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.002993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.002993 (E_RNA) where: Base-Base interactions energy: -44.433 where: short stacking energy: -29.863 Base-Backbone interact. energy: -0.323 local terms energy: -62.247095 where: bonds (distance) C4'-P energy: -11.987 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -18.275 flat angles P-C4'-P energy: -7.782 tors. eta vs tors. theta energy: -2.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -401.197796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.197796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.197796 (E_RNA) where: Base-Base interactions energy: -266.942 where: short stacking energy: -118.045 Base-Backbone interact. energy: -0.710 local terms energy: -133.545756 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -22.184 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -38.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -381.322344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.322344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.322344 (E_RNA) where: Base-Base interactions energy: -254.226 where: short stacking energy: -119.971 Base-Backbone interact. energy: -0.026 local terms energy: -127.070649 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -37.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -380.847923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.847923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.847923 (E_RNA) where: Base-Base interactions energy: -255.283 where: short stacking energy: -109.364 Base-Backbone interact. energy: -0.594 local terms energy: -124.971294 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -27.013 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: -35.645 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: 4, replica: 7 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -362.646505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.646505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.646505 (E_RNA) where: Base-Base interactions energy: -242.180 where: short stacking energy: -113.838 Base-Backbone interact. energy: -0.051 local terms energy: -120.415063 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -25.521 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -35.666 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: 8 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -321.100981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.100981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.100981 (E_RNA) where: Base-Base interactions energy: -220.775 where: short stacking energy: -99.414 Base-Backbone interact. energy: -0.398 local terms energy: -99.928160 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -14.313 flat angles C4'-P-C4' energy: -25.080 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: -25.043 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: 5 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -336.434100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.434100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.434100 (E_RNA) where: Base-Base interactions energy: -232.653 where: short stacking energy: -105.105 Base-Backbone interact. energy: -0.279 local terms energy: -103.502200 where: bonds (distance) C4'-P energy: -16.695 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -23.991 flat angles P-C4'-P energy: -14.005 tors. eta vs tors. theta energy: -27.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -316.039149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.039149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.039149 (E_RNA) where: Base-Base interactions energy: -205.429 where: short stacking energy: -93.489 Base-Backbone interact. energy: -0.212 local terms energy: -110.398652 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -18.509 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -15.603 tors. eta vs tors. theta energy: -28.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -121.258612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.258612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.258612 (E_RNA) where: Base-Base interactions energy: -38.950 where: short stacking energy: -27.243 Base-Backbone interact. energy: -0.307 local terms energy: -82.001301 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -25.802 flat angles P-C4'-P energy: -9.734 tors. eta vs tors. theta energy: -2.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -107.529154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.529154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.529154 (E_RNA) where: Base-Base interactions energy: -42.927 where: short stacking energy: -34.698 Base-Backbone interact. energy: -0.207 local terms energy: -64.394974 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -15.475 flat angles P-C4'-P energy: -12.230 tors. eta vs tors. theta energy: 5.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -102.709341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.709341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.709341 (E_RNA) where: Base-Base interactions energy: -53.004 where: short stacking energy: -35.125 Base-Backbone interact. energy: -0.101 local terms energy: -49.604381 where: bonds (distance) C4'-P energy: -10.448 bonds (distance) P-C4' energy: -17.560 flat angles C4'-P-C4' energy: -13.935 flat angles P-C4'-P energy: -8.676 tors. eta vs tors. theta energy: 1.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -390.447329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.447329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.447329 (E_RNA) where: Base-Base interactions energy: -264.118 where: short stacking energy: -116.641 Base-Backbone interact. energy: -0.001 local terms energy: -126.328598 where: bonds (distance) C4'-P energy: -17.837 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -35.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -376.828947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.828947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.828947 (E_RNA) where: Base-Base interactions energy: -256.993 where: short stacking energy: -113.241 Base-Backbone interact. energy: -0.239 local terms energy: -119.597179 where: bonds (distance) C4'-P energy: -18.270 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -25.518 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -36.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -374.551764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.551764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.551764 (E_RNA) where: Base-Base interactions energy: -247.585 where: short stacking energy: -111.103 Base-Backbone interact. energy: -0.007 local terms energy: -126.959594 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -25.624 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -34.739 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: 4, replica: 7 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -374.051010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.051010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.051010 (E_RNA) where: Base-Base interactions energy: -250.976 where: short stacking energy: -117.777 Base-Backbone interact. energy: -0.168 local terms energy: -122.906833 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -24.874 flat angles P-C4'-P energy: -14.529 tors. eta vs tors. theta energy: -34.452 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: 380 Temperature: 1.100000 Total energy: -328.648746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.648746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.648746 (E_RNA) where: Base-Base interactions energy: -220.917 where: short stacking energy: -88.847 Base-Backbone interact. energy: -0.178 local terms energy: -107.553732 where: bonds (distance) C4'-P energy: -18.033 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -22.666 flat angles P-C4'-P energy: -16.630 tors. eta vs tors. theta energy: -29.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -321.201682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.201682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.201682 (E_RNA) where: Base-Base interactions energy: -209.751 where: short stacking energy: -95.796 Base-Backbone interact. energy: -0.665 local terms energy: -110.786088 where: bonds (distance) C4'-P energy: -16.427 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -22.188 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -30.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -303.865464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.865464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.865464 (E_RNA) where: Base-Base interactions energy: -208.807 where: short stacking energy: -91.419 Base-Backbone interact. energy: 0.281 local terms energy: -95.339724 where: bonds (distance) C4'-P energy: -19.329 bonds (distance) P-C4' energy: -18.457 flat angles C4'-P-C4' energy: -13.487 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -26.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -115.133517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.133517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.133517 (E_RNA) where: Base-Base interactions energy: -47.025 where: short stacking energy: -37.685 Base-Backbone interact. energy: -0.822 local terms energy: -67.286469 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -15.180 flat angles C4'-P-C4' energy: -15.552 flat angles P-C4'-P energy: -12.797 tors. eta vs tors. theta energy: -1.787 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: 9, replica: 4 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -128.670294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.670294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.670294 (E_RNA) where: Base-Base interactions energy: -60.654 where: short stacking energy: -38.956 Base-Backbone interact. energy: -0.256 local terms energy: -67.760160 where: bonds (distance) C4'-P energy: -15.949 bonds (distance) P-C4' energy: -19.110 flat angles C4'-P-C4' energy: -20.776 flat angles P-C4'-P energy: -6.353 tors. eta vs tors. theta energy: -5.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -117.458471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.458471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.458471 (E_RNA) where: Base-Base interactions energy: -43.123 where: short stacking energy: -39.794 Base-Backbone interact. energy: 0.094 local terms energy: -74.430402 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -16.743 flat angles P-C4'-P energy: -7.925 tors. eta vs tors. theta energy: -5.274 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: 1, replica: 10 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -392.380460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.380460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.380460 (E_RNA) where: Base-Base interactions energy: -268.237 where: short stacking energy: -120.834 Base-Backbone interact. energy: -0.003 local terms energy: -124.140148 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -23.211 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -34.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -377.300970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.300970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.300970 (E_RNA) where: Base-Base interactions energy: -248.894 where: short stacking energy: -113.238 Base-Backbone interact. energy: -0.289 local terms energy: -128.117818 where: bonds (distance) C4'-P energy: -23.674 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -23.760 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -36.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -376.862210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.862210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.862210 (E_RNA) where: Base-Base interactions energy: -251.059 where: short stacking energy: -123.128 Base-Backbone interact. energy: -0.005 local terms energy: -125.798096 where: bonds (distance) C4'-P energy: -18.096 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -24.342 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -38.017 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: 7 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -374.313420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.313420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.313420 (E_RNA) where: Base-Base interactions energy: -256.077 where: short stacking energy: -116.505 Base-Backbone interact. energy: -0.012 local terms energy: -118.224243 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -20.782 flat angles C4'-P-C4' energy: -24.178 flat angles P-C4'-P energy: -15.010 tors. eta vs tors. theta energy: -34.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -321.023326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.023326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.023326 (E_RNA) where: Base-Base interactions energy: -213.674 where: short stacking energy: -93.826 Base-Backbone interact. energy: -0.845 local terms energy: -106.504371 where: bonds (distance) C4'-P energy: -17.229 bonds (distance) P-C4' energy: -16.684 flat angles C4'-P-C4' energy: -25.054 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -31.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -331.178239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.178239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.178239 (E_RNA) where: Base-Base interactions energy: -229.477 where: short stacking energy: -98.811 Base-Backbone interact. energy: -0.848 local terms energy: -100.853382 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -18.774 flat angles P-C4'-P energy: -11.696 tors. eta vs tors. theta energy: -27.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -301.259104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.259104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.259104 (E_RNA) where: Base-Base interactions energy: -205.791 where: short stacking energy: -92.006 Base-Backbone interact. energy: -0.190 local terms energy: -95.278600 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -22.156 flat angles C4'-P-C4' energy: -19.000 flat angles P-C4'-P energy: -6.863 tors. eta vs tors. theta energy: -27.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -125.966263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.966263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.966263 (E_RNA) where: Base-Base interactions energy: -54.861 where: short stacking energy: -42.051 Base-Backbone interact. energy: 0.084 local terms energy: -71.188982 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -19.144 flat angles P-C4'-P energy: -1.967 tors. eta vs tors. theta energy: -2.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -109.363727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.363727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.363727 (E_RNA) where: Base-Base interactions energy: -40.813 where: short stacking energy: -28.612 Base-Backbone interact. energy: -1.172 local terms energy: -67.379204 where: bonds (distance) C4'-P energy: -18.356 bonds (distance) P-C4' energy: -20.697 flat angles C4'-P-C4' energy: -16.745 flat angles P-C4'-P energy: -11.630 tors. eta vs tors. theta energy: 0.049 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: 10, replica: 1 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -128.319229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.319229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.319229 (E_RNA) where: Base-Base interactions energy: -56.294 where: short stacking energy: -42.848 Base-Backbone interact. energy: -0.679 local terms energy: -71.345584 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -22.391 flat angles P-C4'-P energy: -7.904 tors. eta vs tors. theta energy: 0.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -398.975582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.975582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.975582 (E_RNA) where: Base-Base interactions energy: -265.770 where: short stacking energy: -118.137 Base-Backbone interact. energy: -1.021 local terms energy: -132.184297 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -36.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -385.338703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.338703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.338703 (E_RNA) where: Base-Base interactions energy: -260.880 where: short stacking energy: -116.068 Base-Backbone interact. energy: -0.001 local terms energy: -124.457604 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -14.094 tors. eta vs tors. theta energy: -38.815 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: 3, replica: 7 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -380.972886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.972886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.972886 (E_RNA) where: Base-Base interactions energy: -261.276 where: short stacking energy: -119.685 Base-Backbone interact. energy: -1.002 local terms energy: -118.695533 where: bonds (distance) C4'-P energy: -23.243 bonds (distance) P-C4' energy: -20.171 flat angles C4'-P-C4' energy: -24.316 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -34.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -374.562953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.562953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.562953 (E_RNA) where: Base-Base interactions energy: -253.926 where: short stacking energy: -120.362 Base-Backbone interact. energy: -1.208 local terms energy: -119.428760 where: bonds (distance) C4'-P energy: -19.162 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -21.921 flat angles P-C4'-P energy: -15.334 tors. eta vs tors. theta energy: -38.162 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: 5, replica: 5 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -320.026361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.026361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.026361 (E_RNA) where: Base-Base interactions energy: -212.345 where: short stacking energy: -90.448 Base-Backbone interact. energy: -0.147 local terms energy: -107.533581 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -19.027 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -26.867 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: 8 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -324.421362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.421362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.421362 (E_RNA) where: Base-Base interactions energy: -223.184 where: short stacking energy: -86.795 Base-Backbone interact. energy: -0.381 local terms energy: -100.856757 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -14.166 flat angles C4'-P-C4' energy: -20.511 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -28.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -339.336879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.336879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.336879 (E_RNA) where: Base-Base interactions energy: -242.311 where: short stacking energy: -110.941 Base-Backbone interact. energy: 3.012 local terms energy: -100.037725 where: bonds (distance) C4'-P energy: -17.562 bonds (distance) P-C4' energy: -21.458 flat angles C4'-P-C4' energy: -21.565 flat angles P-C4'-P energy: -11.140 tors. eta vs tors. theta energy: -28.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -120.651901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.651901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.651901 (E_RNA) where: Base-Base interactions energy: -44.909 where: short stacking energy: -34.403 Base-Backbone interact. energy: -0.345 local terms energy: -75.398069 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -18.412 flat angles C4'-P-C4' energy: -19.520 flat angles P-C4'-P energy: -12.262 tors. eta vs tors. theta energy: -5.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -121.700988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.700988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.700988 (E_RNA) where: Base-Base interactions energy: -45.191 where: short stacking energy: -41.414 Base-Backbone interact. energy: -0.313 local terms energy: -76.197109 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -20.021 flat angles C4'-P-C4' energy: -20.924 flat angles P-C4'-P energy: -9.751 tors. eta vs tors. theta energy: -5.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -109.261761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.261761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.261761 (E_RNA) where: Base-Base interactions energy: -40.987 where: short stacking energy: -24.830 Base-Backbone interact. energy: 0.109 local terms energy: -68.382977 where: bonds (distance) C4'-P energy: -16.406 bonds (distance) P-C4' energy: -19.782 flat angles C4'-P-C4' energy: -19.224 flat angles P-C4'-P energy: -13.271 tors. eta vs tors. theta energy: 0.301 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: 1, replica: 6 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -392.421439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.421439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.421439 (E_RNA) where: Base-Base interactions energy: -267.698 where: short stacking energy: -113.220 Base-Backbone interact. energy: -0.044 local terms energy: -124.679114 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -26.566 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -35.757 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: 7 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -372.469329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.469329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.469329 (E_RNA) where: Base-Base interactions energy: -250.679 where: short stacking energy: -114.059 Base-Backbone interact. energy: -0.230 local terms energy: -121.561084 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -19.866 flat angles C4'-P-C4' energy: -24.077 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -35.136 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: 3, replica: 10 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -384.360315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.360315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.360315 (E_RNA) where: Base-Base interactions energy: -259.717 where: short stacking energy: -111.250 Base-Backbone interact. energy: -0.100 local terms energy: -124.543815 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -25.846 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -31.541 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: 5 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -320.093957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.093957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.093957 (E_RNA) where: Base-Base interactions energy: -224.442 where: short stacking energy: -87.021 Base-Backbone interact. energy: -0.204 local terms energy: -95.448934 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -14.962 flat angles C4'-P-C4' energy: -24.731 flat angles P-C4'-P energy: -14.182 tors. eta vs tors. theta energy: -21.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -374.889986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.889986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.889986 (E_RNA) where: Base-Base interactions energy: -253.874 where: short stacking energy: -111.443 Base-Backbone interact. energy: -0.032 local terms energy: -120.984268 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -21.568 flat angles C4'-P-C4' energy: -23.484 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -35.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -320.623062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.623062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.623062 (E_RNA) where: Base-Base interactions energy: -212.684 where: short stacking energy: -87.673 Base-Backbone interact. energy: -0.039 local terms energy: -107.899992 where: bonds (distance) C4'-P energy: -17.595 bonds (distance) P-C4' energy: -21.723 flat angles C4'-P-C4' energy: -20.573 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -31.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -335.948962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.948962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.948962 (E_RNA) where: Base-Base interactions energy: -229.158 where: short stacking energy: -90.072 Base-Backbone interact. energy: -0.186 local terms energy: -106.604590 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -21.920 flat angles P-C4'-P energy: -16.242 tors. eta vs tors. theta energy: -28.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -119.447424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.447424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.447424 (E_RNA) where: Base-Base interactions energy: -30.107 where: short stacking energy: -29.283 Base-Backbone interact. energy: -0.076 local terms energy: -89.263549 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -21.252 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -0.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -108.291819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.291819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.291819 (E_RNA) where: Base-Base interactions energy: -50.144 where: short stacking energy: -38.948 Base-Backbone interact. energy: -0.848 local terms energy: -57.300456 where: bonds (distance) C4'-P energy: -17.052 bonds (distance) P-C4' energy: -14.831 flat angles C4'-P-C4' energy: -13.974 flat angles P-C4'-P energy: -10.691 tors. eta vs tors. theta energy: -0.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -100.774833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.774833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.774833 (E_RNA) where: Base-Base interactions energy: -37.808 where: short stacking energy: -36.867 Base-Backbone interact. energy: -0.594 local terms energy: -62.372717 where: bonds (distance) C4'-P energy: -17.702 bonds (distance) P-C4' energy: -20.049 flat angles C4'-P-C4' energy: -14.132 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: 3.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -390.931112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.931112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.931112 (E_RNA) where: Base-Base interactions energy: -263.583 where: short stacking energy: -121.233 Base-Backbone interact. energy: -0.014 local terms energy: -127.333952 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -35.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -386.013171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.013171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.013171 (E_RNA) where: Base-Base interactions energy: -262.865 where: short stacking energy: -114.846 Base-Backbone interact. energy: -0.159 local terms energy: -122.988759 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -19.654 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -35.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -338.142644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.142644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.142644 (E_RNA) where: Base-Base interactions energy: -232.037 where: short stacking energy: -97.968 Base-Backbone interact. energy: -0.240 local terms energy: -105.865856 where: bonds (distance) C4'-P energy: -19.402 bonds (distance) P-C4' energy: -15.024 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -15.400 tors. eta vs tors. theta energy: -29.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -370.306098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.306098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.306098 (E_RNA) where: Base-Base interactions energy: -254.995 where: short stacking energy: -110.115 Base-Backbone interact. energy: 0.782 local terms energy: -116.092661 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -19.525 flat angles C4'-P-C4' energy: -23.576 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -33.441 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: 3 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -324.505678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.505678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.505678 (E_RNA) where: Base-Base interactions energy: -206.017 where: short stacking energy: -88.583 Base-Backbone interact. energy: 1.208 local terms energy: -119.697388 where: bonds (distance) C4'-P energy: -17.816 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -17.358 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: 9 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -358.841409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.841409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.841409 (E_RNA) where: Base-Base interactions energy: -238.529 where: short stacking energy: -101.561 Base-Backbone interact. energy: -0.048 local terms energy: -120.264133 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -22.909 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -33.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -305.440970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.440970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.440970 (E_RNA) where: Base-Base interactions energy: -210.907 where: short stacking energy: -82.410 Base-Backbone interact. energy: -0.071 local terms energy: -94.462999 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -15.291 flat angles C4'-P-C4' energy: -22.007 flat angles P-C4'-P energy: -12.947 tors. eta vs tors. theta energy: -25.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -130.675038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.675038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.675038 (E_RNA) where: Base-Base interactions energy: -49.516 where: short stacking energy: -38.706 Base-Backbone interact. energy: 0.322 local terms energy: -81.481637 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -18.157 flat angles P-C4'-P energy: -14.480 tors. eta vs tors. theta energy: -2.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -118.121923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.121923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.121923 (E_RNA) where: Base-Base interactions energy: -46.117 where: short stacking energy: -33.525 Base-Backbone interact. energy: 0.599 local terms energy: -72.603783 where: bonds (distance) C4'-P energy: -16.202 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -16.798 flat angles P-C4'-P energy: -16.462 tors. eta vs tors. theta energy: 2.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -107.891224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.891224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.891224 (E_RNA) where: Base-Base interactions energy: -42.603 where: short stacking energy: -21.724 Base-Backbone interact. energy: -0.460 local terms energy: -64.828374 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -13.776 flat angles P-C4'-P energy: -10.940 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: 1, replica: 6 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -386.956580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.956580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.956580 (E_RNA) where: Base-Base interactions energy: -254.953 where: short stacking energy: -107.336 Base-Backbone interact. energy: -0.025 local terms energy: -131.978392 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -33.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -383.568484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.568484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.568484 (E_RNA) where: Base-Base interactions energy: -261.787 where: short stacking energy: -117.215 Base-Backbone interact. energy: -0.648 local terms energy: -121.132983 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -24.062 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -33.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -351.984073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.984073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.984073 (E_RNA) where: Base-Base interactions energy: -236.728 where: short stacking energy: -95.760 Base-Backbone interact. energy: -0.128 local terms energy: -115.127229 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -21.552 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -12.607 tors. eta vs tors. theta energy: -27.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -369.335253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.335253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.335253 (E_RNA) where: Base-Base interactions energy: -246.738 where: short stacking energy: -112.229 Base-Backbone interact. energy: -0.249 local terms energy: -122.347842 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -20.218 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -15.058 tors. eta vs tors. theta energy: -35.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -356.435788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.435788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.435788 (E_RNA) where: Base-Base interactions energy: -242.125 where: short stacking energy: -108.315 Base-Backbone interact. energy: -0.434 local terms energy: -113.875977 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -20.424 flat angles C4'-P-C4' energy: -24.924 flat angles P-C4'-P energy: -14.563 tors. eta vs tors. theta energy: -33.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -328.501148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.501148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.501148 (E_RNA) where: Base-Base interactions energy: -223.311 where: short stacking energy: -98.679 Base-Backbone interact. energy: -0.226 local terms energy: -104.963902 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -17.604 flat angles C4'-P-C4' energy: -23.237 flat angles P-C4'-P energy: -13.552 tors. eta vs tors. theta energy: -30.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -301.065557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.065557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.065557 (E_RNA) where: Base-Base interactions energy: -201.347 where: short stacking energy: -82.739 Base-Backbone interact. energy: -0.189 local terms energy: -99.529237 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -20.430 flat angles C4'-P-C4' energy: -18.768 flat angles P-C4'-P energy: -13.350 tors. eta vs tors. theta energy: -27.909 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: 8, replica: 2 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -139.526793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.526793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.526793 (E_RNA) where: Base-Base interactions energy: -55.178 where: short stacking energy: -40.996 Base-Backbone interact. energy: 1.320 local terms energy: -85.669246 where: bonds (distance) C4'-P energy: -17.944 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -13.348 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -9.518 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: 1 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -122.402615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.402615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.402615 (E_RNA) where: Base-Base interactions energy: -48.734 where: short stacking energy: -34.807 Base-Backbone interact. energy: -1.026 local terms energy: -72.641959 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -22.863 flat angles C4'-P-C4' energy: -15.660 flat angles P-C4'-P energy: -11.030 tors. eta vs tors. theta energy: -2.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -109.920360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.920360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.920360 (E_RNA) where: Base-Base interactions energy: -42.336 where: short stacking energy: -28.694 Base-Backbone interact. energy: 0.686 local terms energy: -68.270721 where: bonds (distance) C4'-P energy: -14.710 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -18.824 flat angles P-C4'-P energy: -13.235 tors. eta vs tors. theta energy: 0.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -395.067155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.067155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.067155 (E_RNA) where: Base-Base interactions energy: -262.769 where: short stacking energy: -118.764 Base-Backbone interact. energy: -2.038 local terms energy: -130.260068 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -22.758 flat angles C4'-P-C4' energy: -23.510 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -38.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -380.428378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.428378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.428378 (E_RNA) where: Base-Base interactions energy: -264.520 where: short stacking energy: -118.062 Base-Backbone interact. energy: -0.026 local terms energy: -115.882979 where: bonds (distance) C4'-P energy: -14.636 bonds (distance) P-C4' energy: -18.671 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: -37.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -377.968026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.968026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.968026 (E_RNA) where: Base-Base interactions energy: -255.517 where: short stacking energy: -112.481 Base-Backbone interact. energy: -0.160 local terms energy: -122.290919 where: bonds (distance) C4'-P energy: -17.191 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -26.123 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -37.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -354.730328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.730328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.730328 (E_RNA) where: Base-Base interactions energy: -246.791 where: short stacking energy: -99.739 Base-Backbone interact. energy: -0.236 local terms energy: -107.703850 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -22.871 flat angles P-C4'-P energy: -12.504 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: 5, replica: 3 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -362.256816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.256816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.256816 (E_RNA) where: Base-Base interactions energy: -241.041 where: short stacking energy: -116.477 Base-Backbone interact. energy: -0.021 local terms energy: -121.195483 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -18.192 flat angles C4'-P-C4' energy: -23.747 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -36.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -364.222572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.222572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.222572 (E_RNA) where: Base-Base interactions energy: -245.864 where: short stacking energy: -103.764 Base-Backbone interact. energy: -0.064 local terms energy: -118.295358 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -20.016 flat angles C4'-P-C4' energy: -22.561 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -32.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -322.264053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.264053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.264053 (E_RNA) where: Base-Base interactions energy: -215.416 where: short stacking energy: -92.546 Base-Backbone interact. energy: -0.036 local terms energy: -106.811761 where: bonds (distance) C4'-P energy: -17.092 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -23.115 flat angles P-C4'-P energy: -12.991 tors. eta vs tors. theta energy: -30.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -118.594420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.594420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.594420 (E_RNA) where: Base-Base interactions energy: -51.590 where: short stacking energy: -31.929 Base-Backbone interact. energy: 0.055 local terms energy: -67.059706 where: bonds (distance) C4'-P energy: -14.555 bonds (distance) P-C4' energy: -18.078 flat angles C4'-P-C4' energy: -22.409 flat angles P-C4'-P energy: -15.285 tors. eta vs tors. theta energy: 3.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -107.849627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.849627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.849627 (E_RNA) where: Base-Base interactions energy: -45.449 where: short stacking energy: -38.062 Base-Backbone interact. energy: -0.085 local terms energy: -62.316246 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -20.133 flat angles C4'-P-C4' energy: -17.926 flat angles P-C4'-P energy: -4.072 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: 10, replica: 1 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -111.262864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.262864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.262864 (E_RNA) where: Base-Base interactions energy: -40.212 where: short stacking energy: -39.372 Base-Backbone interact. energy: -0.184 local terms energy: -70.867368 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -15.522 flat angles P-C4'-P energy: -11.034 tors. eta vs tors. theta energy: -0.065 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: 1, replica: 6 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -396.762753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.762753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.762753 (E_RNA) where: Base-Base interactions energy: -266.286 where: short stacking energy: -126.192 Base-Backbone interact. energy: 0.080 local terms energy: -130.556189 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -26.305 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -37.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -389.612809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.612809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.612809 (E_RNA) where: Base-Base interactions energy: -261.949 where: short stacking energy: -111.854 Base-Backbone interact. energy: -1.501 local terms energy: -126.162377 where: bonds (distance) C4'-P energy: -23.931 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -20.800 flat angles P-C4'-P energy: -20.652 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: 3, replica: 7 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -384.083564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.083564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.083564 (E_RNA) where: Base-Base interactions energy: -257.320 where: short stacking energy: -116.136 Base-Backbone interact. energy: -0.156 local terms energy: -126.607637 where: bonds (distance) C4'-P energy: -25.409 bonds (distance) P-C4' energy: -18.376 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -18.309 tors. eta vs tors. theta energy: -36.868 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: 4, replica: 3 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -382.418958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.418958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.418958 (E_RNA) where: Base-Base interactions energy: -271.225 where: short stacking energy: -116.096 Base-Backbone interact. energy: -0.159 local terms energy: -111.034976 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -13.031 flat angles C4'-P-C4' energy: -25.921 flat angles P-C4'-P energy: -14.151 tors. eta vs tors. theta energy: -35.221 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: 5, replica: 5 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -336.318496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.318496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.318496 (E_RNA) where: Base-Base interactions energy: -235.118 where: short stacking energy: -88.559 Base-Backbone interact. energy: 0.103 local terms energy: -101.303094 where: bonds (distance) C4'-P energy: -10.335 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -19.366 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -28.813 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: 9 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -354.131151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.131151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.131151 (E_RNA) where: Base-Base interactions energy: -243.924 where: short stacking energy: -108.788 Base-Backbone interact. energy: -0.067 local terms energy: -110.140607 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -17.038 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -29.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -314.712109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.712109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.712109 (E_RNA) where: Base-Base interactions energy: -215.912 where: short stacking energy: -93.570 Base-Backbone interact. energy: -0.001 local terms energy: -98.798690 where: bonds (distance) C4'-P energy: -17.468 bonds (distance) P-C4' energy: -19.712 flat angles C4'-P-C4' energy: -24.057 flat angles P-C4'-P energy: -10.708 tors. eta vs tors. theta energy: -26.853 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: 4 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -117.167823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.167823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.167823 (E_RNA) where: Base-Base interactions energy: -48.374 where: short stacking energy: -40.079 Base-Backbone interact. energy: -0.314 local terms energy: -68.478990 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -19.371 flat angles C4'-P-C4' energy: -15.723 flat angles P-C4'-P energy: -7.272 tors. eta vs tors. theta energy: -4.719 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: 9, replica: 2 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -104.451714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.451714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.451714 (E_RNA) where: Base-Base interactions energy: -30.727 where: short stacking energy: -20.971 Base-Backbone interact. energy: 0.142 local terms energy: -73.866605 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -19.892 flat angles C4'-P-C4' energy: -22.658 flat angles P-C4'-P energy: -10.000 tors. eta vs tors. theta energy: 1.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -108.898087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.898087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.898087 (E_RNA) where: Base-Base interactions energy: -52.413 where: short stacking energy: -49.357 Base-Backbone interact. energy: -0.425 local terms energy: -56.059547 where: bonds (distance) C4'-P energy: -17.577 bonds (distance) P-C4' energy: -17.063 flat angles C4'-P-C4' energy: -11.371 flat angles P-C4'-P energy: -3.004 tors. eta vs tors. theta energy: -7.045 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: 6 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -394.945422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.945422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.945422 (E_RNA) where: Base-Base interactions energy: -268.040 where: short stacking energy: -125.757 Base-Backbone interact. energy: -0.471 local terms energy: -126.434886 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -20.410 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -36.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -390.362570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.362570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.362570 (E_RNA) where: Base-Base interactions energy: -272.204 where: short stacking energy: -119.708 Base-Backbone interact. energy: -0.000 local terms energy: -118.158575 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -20.475 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -32.498 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: 3, replica: 7 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -375.792429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.792429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.792429 (E_RNA) where: Base-Base interactions energy: -254.745 where: short stacking energy: -111.872 Base-Backbone interact. energy: -0.018 local terms energy: -121.029502 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -27.405 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -34.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -372.619945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.619945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.619945 (E_RNA) where: Base-Base interactions energy: -255.142 where: short stacking energy: -115.770 Base-Backbone interact. energy: -0.008 local terms energy: -117.469182 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -16.282 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: 5, replica: 9 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -357.823749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.823749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.823749 (E_RNA) where: Base-Base interactions energy: -241.609 where: short stacking energy: -102.026 Base-Backbone interact. energy: -0.810 local terms energy: -115.404579 where: bonds (distance) C4'-P energy: -17.031 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -25.770 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -31.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -344.214170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.214170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.214170 (E_RNA) where: Base-Base interactions energy: -237.225 where: short stacking energy: -89.664 Base-Backbone interact. energy: -0.789 local terms energy: -106.200910 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -20.972 flat angles C4'-P-C4' energy: -21.877 flat angles P-C4'-P energy: -12.659 tors. eta vs tors. theta energy: -25.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -291.087963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.087963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.087963 (E_RNA) where: Base-Base interactions energy: -183.592 where: short stacking energy: -68.636 Base-Backbone interact. energy: -0.044 local terms energy: -107.451978 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -17.923 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -27.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -140.020919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.020919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.020919 (E_RNA) where: Base-Base interactions energy: -62.882 where: short stacking energy: -36.200 Base-Backbone interact. energy: -0.793 local terms energy: -76.346312 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -16.562 flat angles C4'-P-C4' energy: -19.794 flat angles P-C4'-P energy: -10.076 tors. eta vs tors. theta energy: -7.618 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: 2 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -123.628034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.628034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.628034 (E_RNA) where: Base-Base interactions energy: -49.419 where: short stacking energy: -40.849 Base-Backbone interact. energy: -0.124 local terms energy: -74.084687 where: bonds (distance) C4'-P energy: -14.472 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -15.828 flat angles P-C4'-P energy: -15.275 tors. eta vs tors. theta energy: -7.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -111.400314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.400314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.400314 (E_RNA) where: Base-Base interactions energy: -44.384 where: short stacking energy: -34.277 Base-Backbone interact. energy: -0.281 local terms energy: -66.735518 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -7.303 flat angles P-C4'-P energy: -3.823 tors. eta vs tors. theta energy: -9.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -397.769418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.769418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.769418 (E_RNA) where: Base-Base interactions energy: -268.263 where: short stacking energy: -121.308 Base-Backbone interact. energy: -0.008 local terms energy: -129.499119 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -24.885 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -38.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -384.053298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.053298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.053298 (E_RNA) where: Base-Base interactions energy: -261.122 where: short stacking energy: -122.187 Base-Backbone interact. energy: -0.002 local terms energy: -122.929313 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -14.342 tors. eta vs tors. theta energy: -36.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -380.626571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.626571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.626571 (E_RNA) where: Base-Base interactions energy: -255.818 where: short stacking energy: -110.821 Base-Backbone interact. energy: -0.072 local terms energy: -124.736495 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -33.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -381.143279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.143279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.143279 (E_RNA) where: Base-Base interactions energy: -258.590 where: short stacking energy: -114.360 Base-Backbone interact. energy: -0.001 local terms energy: -122.552476 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -18.831 flat angles C4'-P-C4' energy: -26.038 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -34.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -368.452895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.452895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.452895 (E_RNA) where: Base-Base interactions energy: -253.846 where: short stacking energy: -116.656 Base-Backbone interact. energy: -0.005 local terms energy: -114.601913 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -18.558 flat angles C4'-P-C4' energy: -25.082 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -33.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -334.784839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.784839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.784839 (E_RNA) where: Base-Base interactions energy: -229.187 where: short stacking energy: -87.079 Base-Backbone interact. energy: -0.108 local terms energy: -105.489748 where: bonds (distance) C4'-P energy: -15.808 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -23.523 flat angles P-C4'-P energy: -11.257 tors. eta vs tors. theta energy: -29.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -311.874945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.874945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.874945 (E_RNA) where: Base-Base interactions energy: -219.840 where: short stacking energy: -82.753 Base-Backbone interact. energy: 3.908 local terms energy: -95.943573 where: bonds (distance) C4'-P energy: -18.223 bonds (distance) P-C4' energy: -17.091 flat angles C4'-P-C4' energy: -20.745 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -23.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -125.853750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.853750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.853750 (E_RNA) where: Base-Base interactions energy: -55.597 where: short stacking energy: -40.201 Base-Backbone interact. energy: -0.038 local terms energy: -70.218410 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -11.659 flat angles P-C4'-P energy: -14.906 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: 4 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -123.714209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.714209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.714209 (E_RNA) where: Base-Base interactions energy: -47.948 where: short stacking energy: -47.160 Base-Backbone interact. energy: -0.159 local terms energy: -75.607167 where: bonds (distance) C4'-P energy: -14.191 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -20.378 flat angles P-C4'-P energy: -9.832 tors. eta vs tors. theta energy: -10.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -107.620755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.620755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.620755 (E_RNA) where: Base-Base interactions energy: -44.638 where: short stacking energy: -37.405 Base-Backbone interact. energy: 1.799 local terms energy: -64.782399 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -10.610 flat angles P-C4'-P energy: -14.477 tors. eta vs tors. theta energy: 4.147 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: 1, replica: 10 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -400.846281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.846281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.846281 (E_RNA) where: Base-Base interactions energy: -270.727 where: short stacking energy: -124.849 Base-Backbone interact. energy: -0.239 local terms energy: -129.880694 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -25.079 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -38.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -380.931500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.931500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.931500 (E_RNA) where: Base-Base interactions energy: -258.582 where: short stacking energy: -112.227 Base-Backbone interact. energy: -0.004 local terms energy: -122.345900 where: bonds (distance) C4'-P energy: -23.347 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -25.984 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -29.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -371.974745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.974745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.974745 (E_RNA) where: Base-Base interactions energy: -255.524 where: short stacking energy: -109.996 Base-Backbone interact. energy: -0.074 local terms energy: -116.377245 where: bonds (distance) C4'-P energy: -17.213 bonds (distance) P-C4' energy: -21.794 flat angles C4'-P-C4' energy: -22.779 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: -36.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -369.884644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.884644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.884644 (E_RNA) where: Base-Base interactions energy: -255.322 where: short stacking energy: -114.216 Base-Backbone interact. energy: -0.002 local terms energy: -114.560639 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -21.579 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -32.122 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: 8 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -344.137901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.137901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.137901 (E_RNA) where: Base-Base interactions energy: -235.252 where: short stacking energy: -96.597 Base-Backbone interact. energy: -0.013 local terms energy: -108.873470 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -23.113 flat angles P-C4'-P energy: -14.975 tors. eta vs tors. theta energy: -26.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -355.065595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.065595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.065595 (E_RNA) where: Base-Base interactions energy: -239.524 where: short stacking energy: -104.745 Base-Backbone interact. energy: -0.253 local terms energy: -115.288529 where: bonds (distance) C4'-P energy: -16.735 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -23.933 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -31.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -316.623224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.623224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.623224 (E_RNA) where: Base-Base interactions energy: -219.318 where: short stacking energy: -92.688 Base-Backbone interact. energy: 0.916 local terms energy: -98.221913 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -13.326 flat angles C4'-P-C4' energy: -21.676 flat angles P-C4'-P energy: -14.243 tors. eta vs tors. theta energy: -26.042 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: 8, replica: 2 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -129.672485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.672485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.672485 (E_RNA) where: Base-Base interactions energy: -49.959 where: short stacking energy: -49.959 Base-Backbone interact. energy: 1.582 local terms energy: -81.295914 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -19.425 flat angles P-C4'-P energy: -6.331 tors. eta vs tors. theta energy: -11.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -117.441696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.441696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.441696 (E_RNA) where: Base-Base interactions energy: -42.917 where: short stacking energy: -38.470 Base-Backbone interact. energy: -0.182 local terms energy: -74.342476 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -19.311 flat angles P-C4'-P energy: -2.821 tors. eta vs tors. theta energy: -7.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -96.287921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.287921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.287921 (E_RNA) where: Base-Base interactions energy: -41.827 where: short stacking energy: -26.856 Base-Backbone interact. energy: -0.180 local terms energy: -54.281412 where: bonds (distance) C4'-P energy: -10.519 bonds (distance) P-C4' energy: -18.239 flat angles C4'-P-C4' energy: -15.432 flat angles P-C4'-P energy: -10.075 tors. eta vs tors. theta energy: -0.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -389.603622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.603622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.603622 (E_RNA) where: Base-Base interactions energy: -267.741 where: short stacking energy: -121.073 Base-Backbone interact. energy: -0.356 local terms energy: -121.506889 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -19.228 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -32.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -377.181254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.181254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.181254 (E_RNA) where: Base-Base interactions energy: -250.555 where: short stacking energy: -113.136 Base-Backbone interact. energy: -0.196 local terms energy: -126.429860 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -34.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -372.555445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.555445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.555445 (E_RNA) where: Base-Base interactions energy: -244.133 where: short stacking energy: -100.217 Base-Backbone interact. energy: -0.420 local terms energy: -128.002391 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -15.819 tors. eta vs tors. theta energy: -36.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -371.073817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.073817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.073817 (E_RNA) where: Base-Base interactions energy: -245.203 where: short stacking energy: -103.251 Base-Backbone interact. energy: -1.398 local terms energy: -124.472107 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -33.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -348.881294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.881294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.881294 (E_RNA) where: Base-Base interactions energy: -237.927 where: short stacking energy: -98.418 Base-Backbone interact. energy: -0.062 local terms energy: -110.891914 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -8.904 tors. eta vs tors. theta energy: -30.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -344.544038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.544038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.544038 (E_RNA) where: Base-Base interactions energy: -230.911 where: short stacking energy: -106.415 Base-Backbone interact. energy: -0.265 local terms energy: -113.367996 where: bonds (distance) C4'-P energy: -19.226 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -23.439 flat angles P-C4'-P energy: -20.837 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: 5 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -313.012769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.012769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.012769 (E_RNA) where: Base-Base interactions energy: -205.095 where: short stacking energy: -93.458 Base-Backbone interact. energy: -0.085 local terms energy: -107.832860 where: bonds (distance) C4'-P energy: -18.223 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -25.142 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -25.095 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: 8, replica: 1 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -120.901438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.901438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.901438 (E_RNA) where: Base-Base interactions energy: -54.176 where: short stacking energy: -35.436 Base-Backbone interact. energy: -0.357 local terms energy: -66.368155 where: bonds (distance) C4'-P energy: -16.725 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -10.530 flat angles P-C4'-P energy: -14.305 tors. eta vs tors. theta energy: -2.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -121.381267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.381267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.381267 (E_RNA) where: Base-Base interactions energy: -49.646 where: short stacking energy: -47.517 Base-Backbone interact. energy: -0.397 local terms energy: -71.338674 where: bonds (distance) C4'-P energy: -17.173 bonds (distance) P-C4' energy: -20.103 flat angles C4'-P-C4' energy: -20.940 flat angles P-C4'-P energy: -7.744 tors. eta vs tors. theta energy: -5.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -119.613991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.613991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.613991 (E_RNA) where: Base-Base interactions energy: -36.490 where: short stacking energy: -35.756 Base-Backbone interact. energy: 2.343 local terms energy: -85.466867 where: bonds (distance) C4'-P energy: -22.126 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -19.483 flat angles P-C4'-P energy: -7.295 tors. eta vs tors. theta energy: -9.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -385.372498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.372498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.372498 (E_RNA) where: Base-Base interactions energy: -260.929 where: short stacking energy: -119.796 Base-Backbone interact. energy: -0.153 local terms energy: -124.290301 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -21.205 flat angles C4'-P-C4' energy: -24.817 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -35.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -387.981627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.981627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.981627 (E_RNA) where: Base-Base interactions energy: -272.830 where: short stacking energy: -120.207 Base-Backbone interact. energy: -0.398 local terms energy: -114.753639 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -17.619 flat angles C4'-P-C4' energy: -26.608 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -33.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -381.088044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.088044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.088044 (E_RNA) where: Base-Base interactions energy: -261.293 where: short stacking energy: -116.004 Base-Backbone interact. energy: -0.032 local terms energy: -119.762401 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: -32.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -372.686035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.686035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.686035 (E_RNA) where: Base-Base interactions energy: -250.047 where: short stacking energy: -107.046 Base-Backbone interact. energy: -0.066 local terms energy: -122.572648 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -14.380 tors. eta vs tors. theta energy: -37.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -358.246595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.246595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.246595 (E_RNA) where: Base-Base interactions energy: -239.458 where: short stacking energy: -107.935 Base-Backbone interact. energy: -0.731 local terms energy: -118.057510 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -23.016 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -27.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -326.791589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.791589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.791589 (E_RNA) where: Base-Base interactions energy: -228.129 where: short stacking energy: -96.923 Base-Backbone interact. energy: -0.088 local terms energy: -98.574135 where: bonds (distance) C4'-P energy: -13.220 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -19.707 flat angles P-C4'-P energy: -13.722 tors. eta vs tors. theta energy: -28.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -304.096895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.096895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.096895 (E_RNA) where: Base-Base interactions energy: -204.029 where: short stacking energy: -84.363 Base-Backbone interact. energy: -0.153 local terms energy: -99.914603 where: bonds (distance) C4'-P energy: -14.244 bonds (distance) P-C4' energy: -21.493 flat angles C4'-P-C4' energy: -21.126 flat angles P-C4'-P energy: -13.483 tors. eta vs tors. theta energy: -29.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -137.535026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.535026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.535026 (E_RNA) where: Base-Base interactions energy: -48.416 where: short stacking energy: -46.566 Base-Backbone interact. energy: -1.037 local terms energy: -88.081914 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -17.449 flat angles P-C4'-P energy: -16.987 tors. eta vs tors. theta energy: -11.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -128.143582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.143582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.143582 (E_RNA) where: Base-Base interactions energy: -45.450 where: short stacking energy: -45.450 Base-Backbone interact. energy: -0.224 local terms energy: -82.469875 where: bonds (distance) C4'-P energy: -13.458 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -19.717 flat angles P-C4'-P energy: -15.179 tors. eta vs tors. theta energy: -11.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -115.559064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.559064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.559064 (E_RNA) where: Base-Base interactions energy: -40.632 where: short stacking energy: -34.812 Base-Backbone interact. energy: -0.327 local terms energy: -74.600796 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -17.431 flat angles P-C4'-P energy: -9.876 tors. eta vs tors. theta energy: -5.778 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: 1, replica: 9 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -399.677746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.677746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.677746 (E_RNA) where: Base-Base interactions energy: -268.140 where: short stacking energy: -124.290 Base-Backbone interact. energy: -0.589 local terms energy: -130.949421 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -24.716 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -38.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -382.914107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.914107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.914107 (E_RNA) where: Base-Base interactions energy: -265.236 where: short stacking energy: -117.300 Base-Backbone interact. energy: -0.608 local terms energy: -117.070926 where: bonds (distance) C4'-P energy: -16.203 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -25.535 flat angles P-C4'-P energy: -17.716 tors. eta vs tors. theta energy: -34.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -379.246399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.246399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.246399 (E_RNA) where: Base-Base interactions energy: -258.933 where: short stacking energy: -116.225 Base-Backbone interact. energy: -0.001 local terms energy: -120.313227 where: bonds (distance) C4'-P energy: -22.714 bonds (distance) P-C4' energy: -20.240 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -16.755 tors. eta vs tors. theta energy: -35.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -371.299585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.299585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.299585 (E_RNA) where: Base-Base interactions energy: -252.561 where: short stacking energy: -114.158 Base-Backbone interact. energy: 0.633 local terms energy: -119.372161 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -25.064 flat angles P-C4'-P energy: -14.343 tors. eta vs tors. theta energy: -37.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -354.248730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.248730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.248730 (E_RNA) where: Base-Base interactions energy: -245.064 where: short stacking energy: -108.020 Base-Backbone interact. energy: -0.662 local terms energy: -108.522516 where: bonds (distance) C4'-P energy: -21.037 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -21.116 flat angles P-C4'-P energy: -13.578 tors. eta vs tors. theta energy: -32.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -320.423932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.423932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.423932 (E_RNA) where: Base-Base interactions energy: -210.981 where: short stacking energy: -92.939 Base-Backbone interact. energy: -0.353 local terms energy: -109.089193 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -19.928 flat angles C4'-P-C4' energy: -26.789 flat angles P-C4'-P energy: -13.621 tors. eta vs tors. theta energy: -28.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -296.852634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.852634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.852634 (E_RNA) where: Base-Base interactions energy: -191.535 where: short stacking energy: -83.597 Base-Backbone interact. energy: -0.003 local terms energy: -105.313965 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -24.844 flat angles P-C4'-P energy: -12.581 tors. eta vs tors. theta energy: -23.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -128.613724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.613724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.613724 (E_RNA) where: Base-Base interactions energy: -42.240 where: short stacking energy: -37.953 Base-Backbone interact. energy: -0.172 local terms energy: -86.202363 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -20.621 flat angles P-C4'-P energy: -13.945 tors. eta vs tors. theta energy: -5.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -149.164306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.164306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.164306 (E_RNA) where: Base-Base interactions energy: -62.312 where: short stacking energy: -50.502 Base-Backbone interact. energy: 0.106 local terms energy: -86.957891 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -23.162 flat angles P-C4'-P energy: -11.290 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: 10, replica: 2 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -100.131975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.131975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.131975 (E_RNA) where: Base-Base interactions energy: -28.852 where: short stacking energy: -25.288 Base-Backbone interact. energy: -0.708 local terms energy: -70.571217 where: bonds (distance) C4'-P energy: -17.557 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -15.181 flat angles P-C4'-P energy: -9.512 tors. eta vs tors. theta energy: -2.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -397.776196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.776196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.776196 (E_RNA) where: Base-Base interactions energy: -264.522 where: short stacking energy: -122.290 Base-Backbone interact. energy: 0.129 local terms energy: -133.382524 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -26.758 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -36.877 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: 9 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -388.687908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.687908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.687908 (E_RNA) where: Base-Base interactions energy: -264.213 where: short stacking energy: -122.243 Base-Backbone interact. energy: -0.532 local terms energy: -123.943616 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -19.943 flat angles C4'-P-C4' energy: -24.261 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -37.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -378.488031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.488031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.488031 (E_RNA) where: Base-Base interactions energy: -257.913 where: short stacking energy: -115.080 Base-Backbone interact. energy: -0.001 local terms energy: -120.573721 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -24.525 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -36.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -379.105319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.105319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.105319 (E_RNA) where: Base-Base interactions energy: -262.850 where: short stacking energy: -117.879 Base-Backbone interact. energy: -1.163 local terms energy: -115.092417 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -23.403 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -34.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -376.742948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.742948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.742948 (E_RNA) where: Base-Base interactions energy: -253.719 where: short stacking energy: -107.292 Base-Backbone interact. energy: -0.001 local terms energy: -123.023301 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -20.587 flat angles C4'-P-C4' energy: -25.396 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -34.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -337.335628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.335628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.335628 (E_RNA) where: Base-Base interactions energy: -231.070 where: short stacking energy: -96.706 Base-Backbone interact. energy: -0.418 local terms energy: -105.848287 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -16.945 flat angles C4'-P-C4' energy: -24.177 flat angles P-C4'-P energy: -13.860 tors. eta vs tors. theta energy: -29.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -305.498337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.498337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.498337 (E_RNA) where: Base-Base interactions energy: -206.613 where: short stacking energy: -84.695 Base-Backbone interact. energy: -1.251 local terms energy: -97.634131 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -18.157 flat angles C4'-P-C4' energy: -26.041 flat angles P-C4'-P energy: -13.284 tors. eta vs tors. theta energy: -21.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -133.464690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.464690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.464690 (E_RNA) where: Base-Base interactions energy: -53.838 where: short stacking energy: -38.054 Base-Backbone interact. energy: -0.376 local terms energy: -79.250436 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -19.620 flat angles C4'-P-C4' energy: -18.764 flat angles P-C4'-P energy: -14.160 tors. eta vs tors. theta energy: -5.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -110.621860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.621860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.621860 (E_RNA) where: Base-Base interactions energy: -42.287 where: short stacking energy: -32.107 Base-Backbone interact. energy: 1.386 local terms energy: -69.721216 where: bonds (distance) C4'-P energy: -18.426 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -20.290 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: 5.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -110.848915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.848915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.848915 (E_RNA) where: Base-Base interactions energy: -42.292 where: short stacking energy: -32.302 Base-Backbone interact. energy: -0.155 local terms energy: -68.401905 where: bonds (distance) C4'-P energy: -13.753 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -17.391 flat angles P-C4'-P energy: -13.380 tors. eta vs tors. theta energy: 1.184 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: 10 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -393.411969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.411969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.411969 (E_RNA) where: Base-Base interactions energy: -262.399 where: short stacking energy: -119.953 Base-Backbone interact. energy: -1.357 local terms energy: -129.655535 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -26.122 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -34.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -383.683658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.683658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.683658 (E_RNA) where: Base-Base interactions energy: -256.489 where: short stacking energy: -114.023 Base-Backbone interact. energy: 0.301 local terms energy: -127.496015 where: bonds (distance) C4'-P energy: -18.025 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -24.893 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -34.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -373.328893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.328893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.328893 (E_RNA) where: Base-Base interactions energy: -254.507 where: short stacking energy: -120.405 Base-Backbone interact. energy: -0.588 local terms energy: -118.234605 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -15.923 tors. eta vs tors. theta energy: -33.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -355.919782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.919782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.919782 (E_RNA) where: Base-Base interactions energy: -242.467 where: short stacking energy: -104.309 Base-Backbone interact. energy: -0.005 local terms energy: -113.447694 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -24.322 flat angles P-C4'-P energy: -13.913 tors. eta vs tors. theta energy: -30.797 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: 5, replica: 7 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -360.677540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.677540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.677540 (E_RNA) where: Base-Base interactions energy: -244.874 where: short stacking energy: -113.221 Base-Backbone interact. energy: -0.020 local terms energy: -115.783278 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -18.394 flat angles C4'-P-C4' energy: -24.341 flat angles P-C4'-P energy: -14.858 tors. eta vs tors. theta energy: -33.493 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: 8 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -331.438072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.438072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.438072 (E_RNA) where: Base-Base interactions energy: -229.816 where: short stacking energy: -92.522 Base-Backbone interact. energy: -0.541 local terms energy: -101.081272 where: bonds (distance) C4'-P energy: -21.214 bonds (distance) P-C4' energy: -19.129 flat angles C4'-P-C4' energy: -22.576 flat angles P-C4'-P energy: -11.445 tors. eta vs tors. theta energy: -26.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -301.307018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.307018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.307018 (E_RNA) where: Base-Base interactions energy: -199.830 where: short stacking energy: -80.510 Base-Backbone interact. energy: -0.564 local terms energy: -100.913770 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -20.892 flat angles P-C4'-P energy: -13.280 tors. eta vs tors. theta energy: -23.047 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: 8, replica: 2 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -146.663582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.663582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.663582 (E_RNA) where: Base-Base interactions energy: -75.322 where: short stacking energy: -37.502 Base-Backbone interact. energy: -0.563 local terms energy: -70.778419 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -15.102 flat angles P-C4'-P energy: -13.120 tors. eta vs tors. theta energy: -0.032 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: 4 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -127.056164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.056164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.056164 (E_RNA) where: Base-Base interactions energy: -60.268 where: short stacking energy: -32.877 Base-Backbone interact. energy: -1.303 local terms energy: -65.485159 where: bonds (distance) C4'-P energy: -16.997 bonds (distance) P-C4' energy: -18.387 flat angles C4'-P-C4' energy: -16.445 flat angles P-C4'-P energy: -13.979 tors. eta vs tors. theta energy: 0.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -100.875815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.875815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.875815 (E_RNA) where: Base-Base interactions energy: -35.100 where: short stacking energy: -29.332 Base-Backbone interact. energy: 0.011 local terms energy: -65.786711 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -18.587 flat angles P-C4'-P energy: -10.378 tors. eta vs tors. theta energy: 6.326 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: 1, replica: 10 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -392.210212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.210212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.210212 (E_RNA) where: Base-Base interactions energy: -266.621 where: short stacking energy: -121.406 Base-Backbone interact. energy: -1.056 local terms energy: -124.532921 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -35.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -386.884010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.884010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.884010 (E_RNA) where: Base-Base interactions energy: -263.994 where: short stacking energy: -122.987 Base-Backbone interact. energy: -0.015 local terms energy: -122.874818 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -26.384 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: -36.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -385.950705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.950705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.950705 (E_RNA) where: Base-Base interactions energy: -251.742 where: short stacking energy: -114.542 Base-Backbone interact. energy: 1.187 local terms energy: -135.395570 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -24.372 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -37.190 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: 4, replica: 3 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -362.578613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.578613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.578613 (E_RNA) where: Base-Base interactions energy: -249.682 where: short stacking energy: -107.235 Base-Backbone interact. energy: 0.727 local terms energy: -113.622800 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -22.507 flat angles P-C4'-P energy: -13.197 tors. eta vs tors. theta energy: -30.744 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: 7 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -362.906624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.906624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.906624 (E_RNA) where: Base-Base interactions energy: -250.607 where: short stacking energy: -112.589 Base-Backbone interact. energy: -0.102 local terms energy: -112.197471 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -18.616 flat angles C4'-P-C4' energy: -24.114 flat angles P-C4'-P energy: -16.892 tors. eta vs tors. theta energy: -32.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -319.706066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.706066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.706066 (E_RNA) where: Base-Base interactions energy: -214.698 where: short stacking energy: -87.612 Base-Backbone interact. energy: -0.004 local terms energy: -105.004003 where: bonds (distance) C4'-P energy: -16.226 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -23.960 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -24.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -302.354025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.354025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.354025 (E_RNA) where: Base-Base interactions energy: -204.487 where: short stacking energy: -83.430 Base-Backbone interact. energy: -0.789 local terms energy: -97.077721 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -15.019 flat angles C4'-P-C4' energy: -21.711 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -21.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -121.671022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.671022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.671022 (E_RNA) where: Base-Base interactions energy: -53.400 where: short stacking energy: -42.488 Base-Backbone interact. energy: -0.285 local terms energy: -67.985813 where: bonds (distance) C4'-P energy: -14.013 bonds (distance) P-C4' energy: -19.543 flat angles C4'-P-C4' energy: -24.464 flat angles P-C4'-P energy: -8.995 tors. eta vs tors. theta energy: -0.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -140.451740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.451740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.451740 (E_RNA) where: Base-Base interactions energy: -55.106 where: short stacking energy: -54.155 Base-Backbone interact. energy: -0.655 local terms energy: -84.690449 where: bonds (distance) C4'-P energy: -22.966 bonds (distance) P-C4' energy: -19.151 flat angles C4'-P-C4' energy: -20.125 flat angles P-C4'-P energy: -8.942 tors. eta vs tors. theta energy: -13.506 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: 4 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -104.959647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.959647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.959647 (E_RNA) where: Base-Base interactions energy: -39.237 where: short stacking energy: -23.109 Base-Backbone interact. energy: -0.590 local terms energy: -65.132288 where: bonds (distance) C4'-P energy: -18.652 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -12.231 flat angles P-C4'-P energy: -7.458 tors. eta vs tors. theta energy: -3.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -394.030688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.030688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.030688 (E_RNA) where: Base-Base interactions energy: -264.907 where: short stacking energy: -119.317 Base-Backbone interact. energy: -0.468 local terms energy: -128.656114 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -25.988 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -37.564 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: 9 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -373.170040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.170040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.170040 (E_RNA) where: Base-Base interactions energy: -260.268 where: short stacking energy: -118.211 Base-Backbone interact. energy: 1.022 local terms energy: -113.924605 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -20.001 flat angles C4'-P-C4' energy: -24.202 flat angles P-C4'-P energy: -12.197 tors. eta vs tors. theta energy: -34.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -387.136053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.136053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.136053 (E_RNA) where: Base-Base interactions energy: -267.415 where: short stacking energy: -120.281 Base-Backbone interact. energy: -0.188 local terms energy: -119.532391 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -24.804 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -38.664 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: 7 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -373.831363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.831363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.831363 (E_RNA) where: Base-Base interactions energy: -256.116 where: short stacking energy: -114.455 Base-Backbone interact. energy: -0.919 local terms energy: -116.796753 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -20.755 flat angles C4'-P-C4' energy: -23.392 flat angles P-C4'-P energy: -15.650 tors. eta vs tors. theta energy: -36.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -351.579768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.579768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.579768 (E_RNA) where: Base-Base interactions energy: -243.159 where: short stacking energy: -111.427 Base-Backbone interact. energy: -0.018 local terms energy: -108.402396 where: bonds (distance) C4'-P energy: -19.513 bonds (distance) P-C4' energy: -17.574 flat angles C4'-P-C4' energy: -24.080 flat angles P-C4'-P energy: -15.995 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: 6, replica: 8 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -312.372948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.372948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.372948 (E_RNA) where: Base-Base interactions energy: -207.854 where: short stacking energy: -85.258 Base-Backbone interact. energy: -0.442 local terms energy: -104.077454 where: bonds (distance) C4'-P energy: -18.132 bonds (distance) P-C4' energy: -20.393 flat angles C4'-P-C4' energy: -22.337 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -26.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -291.768186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.768186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.768186 (E_RNA) where: Base-Base interactions energy: -202.965 where: short stacking energy: -83.917 Base-Backbone interact. energy: -0.054 local terms energy: -88.749502 where: bonds (distance) C4'-P energy: -15.908 bonds (distance) P-C4' energy: -17.343 flat angles C4'-P-C4' energy: -21.843 flat angles P-C4'-P energy: -10.344 tors. eta vs tors. theta energy: -23.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -122.673498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.673498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.673498 (E_RNA) where: Base-Base interactions energy: -54.768 where: short stacking energy: -37.794 Base-Backbone interact. energy: 0.726 local terms energy: -68.631349 where: bonds (distance) C4'-P energy: -16.007 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -24.289 flat angles P-C4'-P energy: -7.673 tors. eta vs tors. theta energy: 0.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -121.938269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.938269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.938269 (E_RNA) where: Base-Base interactions energy: -60.207 where: short stacking energy: -39.947 Base-Backbone interact. energy: 0.647 local terms energy: -62.378731 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -21.724 flat angles C4'-P-C4' energy: -11.736 flat angles P-C4'-P energy: -10.939 tors. eta vs tors. theta energy: 1.689 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: 10, replica: 4 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -110.391274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.391274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.391274 (E_RNA) where: Base-Base interactions energy: -44.325 where: short stacking energy: -42.718 Base-Backbone interact. energy: -0.322 local terms energy: -65.744123 where: bonds (distance) C4'-P energy: -18.815 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -15.390 flat angles P-C4'-P energy: -6.035 tors. eta vs tors. theta energy: -4.595 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: 10 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -389.855975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.855975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.855975 (E_RNA) where: Base-Base interactions energy: -266.589 where: short stacking energy: -119.281 Base-Backbone interact. energy: -1.858 local terms energy: -121.409295 where: bonds (distance) C4'-P energy: -23.422 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -19.664 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -36.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -381.035024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.035024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.035024 (E_RNA) where: Base-Base interactions energy: -258.016 where: short stacking energy: -115.890 Base-Backbone interact. energy: -0.011 local terms energy: -123.008434 where: bonds (distance) C4'-P energy: -19.812 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -32.995 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: 7 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -379.553644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.553644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.553644 (E_RNA) where: Base-Base interactions energy: -260.086 where: short stacking energy: -116.490 Base-Backbone interact. energy: -0.602 local terms energy: -118.865804 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -17.274 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -33.854 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: 4, replica: 6 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -377.922604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.922604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.922604 (E_RNA) where: Base-Base interactions energy: -257.532 where: short stacking energy: -113.221 Base-Backbone interact. energy: -0.929 local terms energy: -119.461120 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -22.852 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -35.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -362.598131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.598131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.598131 (E_RNA) where: Base-Base interactions energy: -249.631 where: short stacking energy: -112.877 Base-Backbone interact. energy: -0.023 local terms energy: -112.944562 where: bonds (distance) C4'-P energy: -16.707 bonds (distance) P-C4' energy: -19.403 flat angles C4'-P-C4' energy: -22.856 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -34.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -315.061655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.061655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.061655 (E_RNA) where: Base-Base interactions energy: -203.791 where: short stacking energy: -92.960 Base-Backbone interact. energy: -0.148 local terms energy: -111.122827 where: bonds (distance) C4'-P energy: -17.628 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -13.810 tors. eta vs tors. theta energy: -27.869 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: 7, replica: 5 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -279.383758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.383758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.383758 (E_RNA) where: Base-Base interactions energy: -186.984 where: short stacking energy: -76.037 Base-Backbone interact. energy: -0.643 local terms energy: -91.756415 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -18.842 flat angles C4'-P-C4' energy: -16.421 flat angles P-C4'-P energy: -6.558 tors. eta vs tors. theta energy: -24.827 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: 8, replica: 1 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -139.968192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.968192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.968192 (E_RNA) where: Base-Base interactions energy: -64.906 where: short stacking energy: -39.313 Base-Backbone interact. energy: -1.342 local terms energy: -73.720160 where: bonds (distance) C4'-P energy: -16.464 bonds (distance) P-C4' energy: -16.878 flat angles C4'-P-C4' energy: -19.431 flat angles P-C4'-P energy: -15.823 tors. eta vs tors. theta energy: -5.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -112.283277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.283277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.283277 (E_RNA) where: Base-Base interactions energy: -36.133 where: short stacking energy: -26.318 Base-Backbone interact. energy: -0.147 local terms energy: -76.003259 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -19.805 flat angles C4'-P-C4' energy: -21.631 flat angles P-C4'-P energy: -12.008 tors. eta vs tors. theta energy: -0.628 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: 10, replica: 4 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -108.879443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.879443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.879443 (E_RNA) where: Base-Base interactions energy: -29.532 where: short stacking energy: -28.227 Base-Backbone interact. energy: -0.052 local terms energy: -79.295609 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -20.315 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: 0.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -391.803308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.803308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.803308 (E_RNA) where: Base-Base interactions energy: -264.232 where: short stacking energy: -115.972 Base-Backbone interact. energy: -0.586 local terms energy: -126.984849 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -24.581 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -35.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -387.223365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.223365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.223365 (E_RNA) where: Base-Base interactions energy: -261.707 where: short stacking energy: -120.493 Base-Backbone interact. energy: -0.182 local terms energy: -125.334614 where: bonds (distance) C4'-P energy: -18.699 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -26.382 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -37.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -370.160988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.160988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.160988 (E_RNA) where: Base-Base interactions energy: -254.955 where: short stacking energy: -107.368 Base-Backbone interact. energy: -0.409 local terms energy: -114.796443 where: bonds (distance) C4'-P energy: -18.747 bonds (distance) P-C4' energy: -17.565 flat angles C4'-P-C4' energy: -25.038 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -35.027 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: 6 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -380.176077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.176077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.176077 (E_RNA) where: Base-Base interactions energy: -259.721 where: short stacking energy: -110.864 Base-Backbone interact. energy: -0.079 local terms energy: -120.376233 where: bonds (distance) C4'-P energy: -16.173 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -26.324 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -35.023 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: 5, replica: 3 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -361.894110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.894110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.894110 (E_RNA) where: Base-Base interactions energy: -249.300 where: short stacking energy: -114.209 Base-Backbone interact. energy: -0.568 local terms energy: -112.026987 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -20.720 flat angles C4'-P-C4' energy: -24.386 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -32.468 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: 8 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -294.879211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.879211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.879211 (E_RNA) where: Base-Base interactions energy: -205.940 where: short stacking energy: -82.146 Base-Backbone interact. energy: -0.308 local terms energy: -88.631841 where: bonds (distance) C4'-P energy: -14.472 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -20.922 flat angles P-C4'-P energy: -11.663 tors. eta vs tors. theta energy: -22.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -245.015179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.015179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.015179 (E_RNA) where: Base-Base interactions energy: -146.945 where: short stacking energy: -68.196 Base-Backbone interact. energy: -0.031 local terms energy: -98.038902 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -17.531 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -15.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -120.647603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.647603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.647603 (E_RNA) where: Base-Base interactions energy: -46.408 where: short stacking energy: -42.555 Base-Backbone interact. energy: -0.554 local terms energy: -73.686355 where: bonds (distance) C4'-P energy: -17.707 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -16.508 flat angles P-C4'-P energy: -14.486 tors. eta vs tors. theta energy: -4.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -128.763202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.763202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.763202 (E_RNA) where: Base-Base interactions energy: -62.908 where: short stacking energy: -56.664 Base-Backbone interact. energy: -0.270 local terms energy: -65.584862 where: bonds (distance) C4'-P energy: -12.689 bonds (distance) P-C4' energy: -18.716 flat angles C4'-P-C4' energy: -23.187 flat angles P-C4'-P energy: -5.882 tors. eta vs tors. theta energy: -5.112 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: 4 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -110.570184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.570184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.570184 (E_RNA) where: Base-Base interactions energy: -45.994 where: short stacking energy: -28.306 Base-Backbone interact. energy: -0.276 local terms energy: -64.300549 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -17.351 flat angles C4'-P-C4' energy: -17.354 flat angles P-C4'-P energy: -7.558 tors. eta vs tors. theta energy: 2.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -392.176146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.176146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.176146 (E_RNA) where: Base-Base interactions energy: -268.686 where: short stacking energy: -126.030 Base-Backbone interact. energy: 0.461 local terms energy: -123.951612 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -22.517 flat angles P-C4'-P energy: -18.034 tors. eta vs tors. theta energy: -37.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -394.714319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.714319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.714319 (E_RNA) where: Base-Base interactions energy: -270.052 where: short stacking energy: -121.037 Base-Backbone interact. energy: -0.007 local terms energy: -124.655230 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -26.484 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -37.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -378.092375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.092375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.092375 (E_RNA) where: Base-Base interactions energy: -265.483 where: short stacking energy: -121.404 Base-Backbone interact. energy: -0.002 local terms energy: -112.607048 where: bonds (distance) C4'-P energy: -16.799 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -32.913 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: 9 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -372.545690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.545690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.545690 (E_RNA) where: Base-Base interactions energy: -256.624 where: short stacking energy: -114.639 Base-Backbone interact. energy: -0.001 local terms energy: -115.920504 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -21.583 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -32.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -376.155631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.155631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.155631 (E_RNA) where: Base-Base interactions energy: -253.057 where: short stacking energy: -117.716 Base-Backbone interact. energy: -0.917 local terms energy: -122.181430 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -23.234 flat angles P-C4'-P energy: -13.529 tors. eta vs tors. theta energy: -36.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -302.596867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.596867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.596867 (E_RNA) where: Base-Base interactions energy: -196.725 where: short stacking energy: -76.809 Base-Backbone interact. energy: -0.592 local terms energy: -105.279641 where: bonds (distance) C4'-P energy: -19.897 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -22.640 flat angles P-C4'-P energy: -12.924 tors. eta vs tors. theta energy: -24.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -289.769339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.769339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.769339 (E_RNA) where: Base-Base interactions energy: -195.296 where: short stacking energy: -81.515 Base-Backbone interact. energy: -0.196 local terms energy: -94.276840 where: bonds (distance) C4'-P energy: -14.606 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -19.107 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -20.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -117.172788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.172788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.172788 (E_RNA) where: Base-Base interactions energy: -35.132 where: short stacking energy: -35.132 Base-Backbone interact. energy: 2.688 local terms energy: -84.729002 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -22.418 flat angles P-C4'-P energy: -10.827 tors. eta vs tors. theta energy: -7.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -111.537942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.537942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.537942 (E_RNA) where: Base-Base interactions energy: -26.100 where: short stacking energy: -26.100 Base-Backbone interact. energy: 1.675 local terms energy: -87.112997 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -18.171 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -2.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -113.632776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.632776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.632776 (E_RNA) where: Base-Base interactions energy: -33.073 where: short stacking energy: -32.955 Base-Backbone interact. energy: -0.170 local terms energy: -80.390106 where: bonds (distance) C4'-P energy: -26.183 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -13.921 flat angles P-C4'-P energy: -11.983 tors. eta vs tors. theta energy: -7.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -379.565316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.565316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.565316 (E_RNA) where: Base-Base interactions energy: -254.414 where: short stacking energy: -107.969 Base-Backbone interact. energy: -0.234 local terms energy: -124.917590 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -25.037 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -31.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -381.791489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.791489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.791489 (E_RNA) where: Base-Base interactions energy: -253.092 where: short stacking energy: -110.564 Base-Backbone interact. energy: -0.022 local terms energy: -128.677546 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -20.846 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -35.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -375.298197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.298197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.298197 (E_RNA) where: Base-Base interactions energy: -250.065 where: short stacking energy: -108.400 Base-Backbone interact. energy: -0.161 local terms energy: -125.072902 where: bonds (distance) C4'-P energy: -26.080 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -15.111 tors. eta vs tors. theta energy: -34.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -370.607197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.607197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.607197 (E_RNA) where: Base-Base interactions energy: -254.954 where: short stacking energy: -110.223 Base-Backbone interact. energy: -0.004 local terms energy: -115.648855 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -23.624 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -32.803 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: 5, replica: 9 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -368.327534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.327534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.327534 (E_RNA) where: Base-Base interactions energy: -249.688 where: short stacking energy: -115.155 Base-Backbone interact. energy: -0.006 local terms energy: -118.634270 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -19.107 flat angles C4'-P-C4' energy: -23.210 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -33.995 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: 6, replica: 5 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -307.316583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.316583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.316583 (E_RNA) where: Base-Base interactions energy: -207.716 where: short stacking energy: -79.900 Base-Backbone interact. energy: -0.119 local terms energy: -99.481985 where: bonds (distance) C4'-P energy: -17.072 bonds (distance) P-C4' energy: -20.220 flat angles C4'-P-C4' energy: -19.015 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -25.658 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: 7, replica: 8 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -309.517678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.517678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.517678 (E_RNA) where: Base-Base interactions energy: -219.204 where: short stacking energy: -95.583 Base-Backbone interact. energy: -0.410 local terms energy: -89.904472 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -16.473 flat angles C4'-P-C4' energy: -15.738 flat angles P-C4'-P energy: -10.148 tors. eta vs tors. theta energy: -26.776 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: 2 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -118.122014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.122014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.122014 (E_RNA) where: Base-Base interactions energy: -48.379 where: short stacking energy: -43.799 Base-Backbone interact. energy: -0.249 local terms energy: -69.493727 where: bonds (distance) C4'-P energy: -17.280 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -10.946 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -2.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -110.278300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.278300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.278300 (E_RNA) where: Base-Base interactions energy: -32.951 where: short stacking energy: -28.186 Base-Backbone interact. energy: -0.005 local terms energy: -77.322212 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -19.888 flat angles C4'-P-C4' energy: -15.919 flat angles P-C4'-P energy: -13.712 tors. eta vs tors. theta energy: -10.097 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: 1 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -109.770210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.770210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.770210 (E_RNA) where: Base-Base interactions energy: -43.797 where: short stacking energy: -42.928 Base-Backbone interact. energy: -0.103 local terms energy: -65.869943 where: bonds (distance) C4'-P energy: -13.863 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -16.711 flat angles P-C4'-P energy: -11.193 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: 402 Temperature: 0.900000 Total energy: -386.772290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.772290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.772290 (E_RNA) where: Base-Base interactions energy: -262.634 where: short stacking energy: -122.693 Base-Backbone interact. energy: -0.495 local terms energy: -123.643891 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -23.960 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -38.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -387.178394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.178394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.178394 (E_RNA) where: Base-Base interactions energy: -265.520 where: short stacking energy: -116.687 Base-Backbone interact. energy: -0.013 local terms energy: -121.645337 where: bonds (distance) C4'-P energy: -18.928 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -24.262 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -36.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -381.997868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.997868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.997868 (E_RNA) where: Base-Base interactions energy: -264.357 where: short stacking energy: -113.808 Base-Backbone interact. energy: -0.394 local terms energy: -117.246442 where: bonds (distance) C4'-P energy: -15.430 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -22.723 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -35.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -365.043305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.043305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.043305 (E_RNA) where: Base-Base interactions energy: -249.301 where: short stacking energy: -110.906 Base-Backbone interact. energy: -0.059 local terms energy: -115.683622 where: bonds (distance) C4'-P energy: -22.150 bonds (distance) P-C4' energy: -20.156 flat angles C4'-P-C4' energy: -19.668 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -36.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -358.487989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.487989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.487989 (E_RNA) where: Base-Base interactions energy: -237.917 where: short stacking energy: -113.507 Base-Backbone interact. energy: -0.119 local terms energy: -120.452289 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -24.543 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -32.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -318.877324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.877324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.877324 (E_RNA) where: Base-Base interactions energy: -221.196 where: short stacking energy: -106.020 Base-Backbone interact. energy: -0.093 local terms energy: -97.588276 where: bonds (distance) C4'-P energy: -13.471 bonds (distance) P-C4' energy: -20.298 flat angles C4'-P-C4' energy: -20.464 flat angles P-C4'-P energy: -13.371 tors. eta vs tors. theta energy: -29.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -325.577758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.577758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.577758 (E_RNA) where: Base-Base interactions energy: -218.082 where: short stacking energy: -98.468 Base-Backbone interact. energy: -0.300 local terms energy: -107.195458 where: bonds (distance) C4'-P energy: -17.204 bonds (distance) P-C4' energy: -21.701 flat angles C4'-P-C4' energy: -24.705 flat angles P-C4'-P energy: -16.352 tors. eta vs tors. theta energy: -27.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -116.307505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.307505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.307505 (E_RNA) where: Base-Base interactions energy: -41.557 where: short stacking energy: -34.292 Base-Backbone interact. energy: -0.471 local terms energy: -74.279778 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -18.943 flat angles P-C4'-P energy: -8.821 tors. eta vs tors. theta energy: -4.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -103.124409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.124409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.124409 (E_RNA) where: Base-Base interactions energy: -45.040 where: short stacking energy: -26.176 Base-Backbone interact. energy: -0.635 local terms energy: -57.449396 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -15.303 flat angles C4'-P-C4' energy: -14.297 flat angles P-C4'-P energy: -8.758 tors. eta vs tors. theta energy: 3.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -109.711430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.711430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.711430 (E_RNA) where: Base-Base interactions energy: -41.198 where: short stacking energy: -30.523 Base-Backbone interact. energy: 0.924 local terms energy: -69.437662 where: bonds (distance) C4'-P energy: -18.806 bonds (distance) P-C4' energy: -19.782 flat angles C4'-P-C4' energy: -19.948 flat angles P-C4'-P energy: -10.630 tors. eta vs tors. theta energy: -0.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -395.144279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.144279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.144279 (E_RNA) where: Base-Base interactions energy: -267.348 where: short stacking energy: -116.531 Base-Backbone interact. energy: -0.244 local terms energy: -127.552188 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -24.992 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -35.355 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: 6 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -383.024247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.024247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.024247 (E_RNA) where: Base-Base interactions energy: -263.777 where: short stacking energy: -118.565 Base-Backbone interact. energy: -0.002 local terms energy: -119.244447 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -24.040 flat angles P-C4'-P energy: -13.924 tors. eta vs tors. theta energy: -36.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -383.557133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.557133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.557133 (E_RNA) where: Base-Base interactions energy: -258.593 where: short stacking energy: -121.404 Base-Backbone interact. energy: -2.194 local terms energy: -122.770668 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -24.790 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -37.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -382.580920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.580920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.580920 (E_RNA) where: Base-Base interactions energy: -258.701 where: short stacking energy: -117.588 Base-Backbone interact. energy: -0.100 local terms energy: -123.780447 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -26.312 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -38.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -361.397191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.397191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.397191 (E_RNA) where: Base-Base interactions energy: -246.135 where: short stacking energy: -108.998 Base-Backbone interact. energy: -1.839 local terms energy: -113.423656 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -20.176 flat angles C4'-P-C4' energy: -21.572 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -32.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -331.524389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.524389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.524389 (E_RNA) where: Base-Base interactions energy: -235.767 where: short stacking energy: -97.313 Base-Backbone interact. energy: 1.447 local terms energy: -97.204134 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -12.638 flat angles P-C4'-P energy: -14.647 tors. eta vs tors. theta energy: -29.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -317.164292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.164292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.164292 (E_RNA) where: Base-Base interactions energy: -213.924 where: short stacking energy: -83.084 Base-Backbone interact. energy: -0.081 local terms energy: -103.158995 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -17.838 flat angles P-C4'-P energy: -12.587 tors. eta vs tors. theta energy: -26.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -117.455026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.455026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.455026 (E_RNA) where: Base-Base interactions energy: -37.998 where: short stacking energy: -36.816 Base-Backbone interact. energy: -0.436 local terms energy: -79.021420 where: bonds (distance) C4'-P energy: -23.372 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -20.886 flat angles P-C4'-P energy: -12.209 tors. eta vs tors. theta energy: -0.180 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: 9, replica: 1 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -107.004396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.004396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.004396 (E_RNA) where: Base-Base interactions energy: -33.945 where: short stacking energy: -34.360 Base-Backbone interact. energy: -0.351 local terms energy: -72.708239 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -18.720 flat angles P-C4'-P energy: -9.290 tors. eta vs tors. theta energy: 0.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -116.008007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.008007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.008007 (E_RNA) where: Base-Base interactions energy: -36.218 where: short stacking energy: -35.026 Base-Backbone interact. energy: -0.155 local terms energy: -79.634336 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -18.671 flat angles P-C4'-P energy: -11.004 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: 1, replica: 6 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -390.330454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.330454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.330454 (E_RNA) where: Base-Base interactions energy: -269.157 where: short stacking energy: -119.613 Base-Backbone interact. energy: -0.302 local terms energy: -120.871009 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -23.782 flat angles P-C4'-P energy: -13.251 tors. eta vs tors. theta energy: -35.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -376.667258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.667258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.667258 (E_RNA) where: Base-Base interactions energy: -249.701 where: short stacking energy: -114.296 Base-Backbone interact. energy: -0.007 local terms energy: -126.958836 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -21.075 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -35.954 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: 3, replica: 3 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -382.722317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.722317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.722317 (E_RNA) where: Base-Base interactions energy: -253.603 where: short stacking energy: -114.664 Base-Backbone interact. energy: -0.429 local terms energy: -128.690322 where: bonds (distance) C4'-P energy: -20.639 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -38.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -372.523489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.523489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.523489 (E_RNA) where: Base-Base interactions energy: -253.407 where: short stacking energy: -115.124 Base-Backbone interact. energy: 1.047 local terms energy: -120.163758 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -21.985 flat angles P-C4'-P energy: -16.029 tors. eta vs tors. theta energy: -36.155 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: 5, replica: 9 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -362.360899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.360899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.360899 (E_RNA) where: Base-Base interactions energy: -253.209 where: short stacking energy: -110.935 Base-Backbone interact. energy: -0.382 local terms energy: -108.769932 where: bonds (distance) C4'-P energy: -16.700 bonds (distance) P-C4' energy: -18.156 flat angles C4'-P-C4' energy: -24.076 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -34.998 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: 8 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -320.982553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.982553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.982553 (E_RNA) where: Base-Base interactions energy: -213.039 where: short stacking energy: -91.281 Base-Backbone interact. energy: -0.019 local terms energy: -107.924523 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -18.857 flat angles C4'-P-C4' energy: -23.607 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -25.319 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: 404 Temperature: 1.200000 Total energy: -307.355799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.355799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.355799 (E_RNA) where: Base-Base interactions energy: -211.796 where: short stacking energy: -90.919 Base-Backbone interact. energy: -0.067 local terms energy: -95.492885 where: bonds (distance) C4'-P energy: -11.863 bonds (distance) P-C4' energy: -19.822 flat angles C4'-P-C4' energy: -24.174 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -22.551 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: 8, replica: 2 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -119.825268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.825268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.825268 (E_RNA) where: Base-Base interactions energy: -59.918 where: short stacking energy: -29.344 Base-Backbone interact. energy: -0.782 local terms energy: -59.125459 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -19.263 flat angles C4'-P-C4' energy: -19.016 flat angles P-C4'-P energy: -5.148 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: 9, replica: 1 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -122.001827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.001827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.001827 (E_RNA) where: Base-Base interactions energy: -55.424 where: short stacking energy: -42.584 Base-Backbone interact. energy: -0.744 local terms energy: -65.833680 where: bonds (distance) C4'-P energy: -17.109 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -10.234 flat angles P-C4'-P energy: -13.675 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: 10, replica: 4 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -101.483008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.483008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.483008 (E_RNA) where: Base-Base interactions energy: -47.762 where: short stacking energy: -15.989 Base-Backbone interact. energy: -1.743 local terms energy: -51.977988 where: bonds (distance) C4'-P energy: -18.777 bonds (distance) P-C4' energy: -16.409 flat angles C4'-P-C4' energy: -15.568 flat angles P-C4'-P energy: -5.946 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: 405 Temperature: 0.900000 Total energy: -383.966081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.966081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.966081 (E_RNA) where: Base-Base interactions energy: -254.440 where: short stacking energy: -118.631 Base-Backbone interact. energy: 0.498 local terms energy: -130.024053 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -33.256 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: 3 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -397.512686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.512686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.512686 (E_RNA) where: Base-Base interactions energy: -269.483 where: short stacking energy: -121.869 Base-Backbone interact. energy: -0.608 local terms energy: -127.421921 where: bonds (distance) C4'-P energy: -19.973 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -24.603 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -35.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -374.849679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.849679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.849679 (E_RNA) where: Base-Base interactions energy: -256.135 where: short stacking energy: -115.881 Base-Backbone interact. energy: -0.087 local terms energy: -118.627713 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -18.337 flat angles C4'-P-C4' energy: -26.042 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -34.552 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: 9 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -366.107488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.107488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.107488 (E_RNA) where: Base-Base interactions energy: -251.954 where: short stacking energy: -115.299 Base-Backbone interact. energy: -0.098 local terms energy: -114.055456 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -18.493 flat angles C4'-P-C4' energy: -23.340 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -35.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -370.674238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.674238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.674238 (E_RNA) where: Base-Base interactions energy: -257.508 where: short stacking energy: -115.401 Base-Backbone interact. energy: -0.837 local terms energy: -112.329974 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -21.260 flat angles P-C4'-P energy: -12.631 tors. eta vs tors. theta energy: -34.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -319.128876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.128876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.128876 (E_RNA) where: Base-Base interactions energy: -212.083 where: short stacking energy: -88.093 Base-Backbone interact. energy: -0.101 local terms energy: -106.944718 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -14.174 flat angles C4'-P-C4' energy: -24.515 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -27.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -322.844757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.844757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.844757 (E_RNA) where: Base-Base interactions energy: -222.713 where: short stacking energy: -97.024 Base-Backbone interact. energy: -0.358 local terms energy: -99.773745 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -23.909 flat angles P-C4'-P energy: -10.752 tors. eta vs tors. theta energy: -25.387 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: 1 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -123.986951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.986951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.986951 (E_RNA) where: Base-Base interactions energy: -53.270 where: short stacking energy: -23.144 Base-Backbone interact. energy: 1.667 local terms energy: -72.383683 where: bonds (distance) C4'-P energy: -17.158 bonds (distance) P-C4' energy: -22.083 flat angles C4'-P-C4' energy: -16.409 flat angles P-C4'-P energy: -11.970 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: 9, replica: 2 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -125.293714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.293714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.293714 (E_RNA) where: Base-Base interactions energy: -60.103 where: short stacking energy: -53.157 Base-Backbone interact. energy: -1.363 local terms energy: -63.827130 where: bonds (distance) C4'-P energy: -12.897 bonds (distance) P-C4' energy: -17.795 flat angles C4'-P-C4' energy: -10.850 flat angles P-C4'-P energy: -11.463 tors. eta vs tors. theta energy: -10.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -106.301374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.301374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.301374 (E_RNA) where: Base-Base interactions energy: -44.217 where: short stacking energy: -26.771 Base-Backbone interact. energy: -1.314 local terms energy: -60.770305 where: bonds (distance) C4'-P energy: -12.070 bonds (distance) P-C4' energy: -17.973 flat angles C4'-P-C4' energy: -20.978 flat angles P-C4'-P energy: -10.271 tors. eta vs tors. theta energy: 0.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -397.257163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.257163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.257163 (E_RNA) where: Base-Base interactions energy: -280.739 where: short stacking energy: -130.883 Base-Backbone interact. energy: -0.289 local terms energy: -116.229113 where: bonds (distance) C4'-P energy: -16.832 bonds (distance) P-C4' energy: -19.976 flat angles C4'-P-C4' energy: -25.103 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -34.418 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: 2, replica: 6 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -384.936252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.936252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.936252 (E_RNA) where: Base-Base interactions energy: -257.481 where: short stacking energy: -116.990 Base-Backbone interact. energy: -0.046 local terms energy: -127.409114 where: bonds (distance) C4'-P energy: -19.054 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -35.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -376.223732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.223732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.223732 (E_RNA) where: Base-Base interactions energy: -255.426 where: short stacking energy: -117.200 Base-Backbone interact. energy: -0.213 local terms energy: -120.584532 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -19.911 flat angles C4'-P-C4' energy: -26.365 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: -34.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -364.646977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.646977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.646977 (E_RNA) where: Base-Base interactions energy: -249.631 where: short stacking energy: -110.760 Base-Backbone interact. energy: -0.026 local terms energy: -114.989790 where: bonds (distance) C4'-P energy: -17.116 bonds (distance) P-C4' energy: -21.294 flat angles C4'-P-C4' energy: -26.170 flat angles P-C4'-P energy: -15.885 tors. eta vs tors. theta energy: -34.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -362.220427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.220427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.220427 (E_RNA) where: Base-Base interactions energy: -253.193 where: short stacking energy: -112.903 Base-Backbone interact. energy: -0.101 local terms energy: -108.926788 where: bonds (distance) C4'-P energy: -15.827 bonds (distance) P-C4' energy: -17.112 flat angles C4'-P-C4' energy: -26.101 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -32.570 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: 5 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -327.012329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.012329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.012329 (E_RNA) where: Base-Base interactions energy: -222.062 where: short stacking energy: -88.469 Base-Backbone interact. energy: -0.250 local terms energy: -104.700130 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -18.508 flat angles C4'-P-C4' energy: -25.998 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -26.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -321.245471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.245471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.245471 (E_RNA) where: Base-Base interactions energy: -222.522 where: short stacking energy: -88.314 Base-Backbone interact. energy: -0.743 local terms energy: -97.980305 where: bonds (distance) C4'-P energy: -9.609 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -20.278 flat angles P-C4'-P energy: -12.982 tors. eta vs tors. theta energy: -31.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -123.893838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.893838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.893838 (E_RNA) where: Base-Base interactions energy: -45.157 where: short stacking energy: -34.233 Base-Backbone interact. energy: -0.278 local terms energy: -78.458598 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -14.039 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: -8.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -114.334945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.334945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.334945 (E_RNA) where: Base-Base interactions energy: -32.802 where: short stacking energy: -32.802 Base-Backbone interact. energy: -0.163 local terms energy: -81.369724 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -19.254 flat angles P-C4'-P energy: -9.045 tors. eta vs tors. theta energy: -9.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -118.570191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.570191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.570191 (E_RNA) where: Base-Base interactions energy: -39.201 where: short stacking energy: -39.201 Base-Backbone interact. energy: 2.897 local terms energy: -82.266779 where: bonds (distance) C4'-P energy: -15.520 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -19.948 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -4.143 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: 1, replica: 3 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -388.455618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.455618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.455618 (E_RNA) where: Base-Base interactions energy: -265.041 where: short stacking energy: -119.388 Base-Backbone interact. energy: -0.003 local terms energy: -123.411502 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -25.516 flat angles P-C4'-P energy: -18.083 tors. eta vs tors. theta energy: -34.250 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: 2, replica: 7 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -391.342089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.342089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.342089 (E_RNA) where: Base-Base interactions energy: -261.552 where: short stacking energy: -120.922 Base-Backbone interact. energy: -0.415 local terms energy: -129.374548 where: bonds (distance) C4'-P energy: -25.409 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -25.938 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -35.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -386.787289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.787289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.787289 (E_RNA) where: Base-Base interactions energy: -266.123 where: short stacking energy: -123.926 Base-Backbone interact. energy: -0.477 local terms energy: -120.187149 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -22.894 flat angles C4'-P-C4' energy: -19.870 flat angles P-C4'-P energy: -15.575 tors. eta vs tors. theta energy: -38.895 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: 10 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -374.891024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.891024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.891024 (E_RNA) where: Base-Base interactions energy: -250.428 where: short stacking energy: -118.840 Base-Backbone interact. energy: -0.797 local terms energy: -123.666043 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -25.064 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -33.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -366.414679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.414679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.414679 (E_RNA) where: Base-Base interactions energy: -247.193 where: short stacking energy: -105.676 Base-Backbone interact. energy: -0.577 local terms energy: -118.645277 where: bonds (distance) C4'-P energy: -19.662 bonds (distance) P-C4' energy: -18.723 flat angles C4'-P-C4' energy: -26.756 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -34.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -323.325547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.325547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.325547 (E_RNA) where: Base-Base interactions energy: -206.730 where: short stacking energy: -94.891 Base-Backbone interact. energy: -0.078 local terms energy: -116.517452 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -28.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -319.469700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.469700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.469700 (E_RNA) where: Base-Base interactions energy: -217.455 where: short stacking energy: -83.949 Base-Backbone interact. energy: -0.508 local terms energy: -101.507307 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -18.324 flat angles C4'-P-C4' energy: -21.049 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: -24.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -132.368850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.368850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.368850 (E_RNA) where: Base-Base interactions energy: -48.305 where: short stacking energy: -46.090 Base-Backbone interact. energy: 1.037 local terms energy: -85.100516 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -24.226 flat angles P-C4'-P energy: -12.635 tors. eta vs tors. theta energy: -4.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -119.037832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.037832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.037832 (E_RNA) where: Base-Base interactions energy: -63.140 where: short stacking energy: -28.474 Base-Backbone interact. energy: -1.002 local terms energy: -54.895546 where: bonds (distance) C4'-P energy: -14.176 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -20.240 flat angles P-C4'-P energy: -5.507 tors. eta vs tors. theta energy: 4.481 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: 2 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -109.620118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.620118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.620118 (E_RNA) where: Base-Base interactions energy: -42.373 where: short stacking energy: -26.293 Base-Backbone interact. energy: -0.108 local terms energy: -67.139147 where: bonds (distance) C4'-P energy: -24.316 bonds (distance) P-C4' energy: -20.772 flat angles C4'-P-C4' energy: -18.220 flat angles P-C4'-P energy: -9.962 tors. eta vs tors. theta energy: 6.132 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: 3 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -397.686814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.686814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.686814 (E_RNA) where: Base-Base interactions energy: -265.557 where: short stacking energy: -120.097 Base-Backbone interact. energy: -0.001 local terms energy: -132.128978 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -26.590 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -38.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -388.188013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.188013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.188013 (E_RNA) where: Base-Base interactions energy: -269.246 where: short stacking energy: -120.204 Base-Backbone interact. energy: -0.007 local terms energy: -118.934811 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -21.001 flat angles C4'-P-C4' energy: -24.212 flat angles P-C4'-P energy: -14.488 tors. eta vs tors. theta energy: -36.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -369.058755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.058755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.058755 (E_RNA) where: Base-Base interactions energy: -257.263 where: short stacking energy: -107.055 Base-Backbone interact. energy: -0.071 local terms energy: -111.724204 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -18.783 flat angles C4'-P-C4' energy: -24.129 flat angles P-C4'-P energy: -13.137 tors. eta vs tors. theta energy: -33.937 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: 4, replica: 6 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -371.232533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.232533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.232533 (E_RNA) where: Base-Base interactions energy: -246.697 where: short stacking energy: -107.080 Base-Backbone interact. energy: -0.114 local terms energy: -124.421111 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -24.892 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -35.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -326.261522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.261522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.261522 (E_RNA) where: Base-Base interactions energy: -221.394 where: short stacking energy: -82.305 Base-Backbone interact. energy: -0.532 local terms energy: -104.335790 where: bonds (distance) C4'-P energy: -17.412 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -21.202 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -26.183 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: 9 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -352.777665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.777665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.777665 (E_RNA) where: Base-Base interactions energy: -241.726 where: short stacking energy: -108.129 Base-Backbone interact. energy: -0.019 local terms energy: -111.032290 where: bonds (distance) C4'-P energy: -17.668 bonds (distance) P-C4' energy: -20.675 flat angles C4'-P-C4' energy: -25.806 flat angles P-C4'-P energy: -13.569 tors. eta vs tors. theta energy: -33.314 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: 8 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -299.554573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.554573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.554573 (E_RNA) where: Base-Base interactions energy: -197.285 where: short stacking energy: -70.442 Base-Backbone interact. energy: 1.301 local terms energy: -103.571466 where: bonds (distance) C4'-P energy: -17.561 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -21.813 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -19.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -115.042010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.042010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.042010 (E_RNA) where: Base-Base interactions energy: -42.834 where: short stacking energy: -42.103 Base-Backbone interact. energy: -0.431 local terms energy: -71.776970 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -15.681 flat angles P-C4'-P energy: -4.686 tors. eta vs tors. theta energy: -6.593 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: 1 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -119.445865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.445865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.445865 (E_RNA) where: Base-Base interactions energy: -46.134 where: short stacking energy: -31.763 Base-Backbone interact. energy: -0.071 local terms energy: -73.241397 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -21.202 flat angles C4'-P-C4' energy: -17.540 flat angles P-C4'-P energy: -12.406 tors. eta vs tors. theta energy: -1.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -104.554814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.554814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.554814 (E_RNA) where: Base-Base interactions energy: -45.247 where: short stacking energy: -30.209 Base-Backbone interact. energy: -0.956 local terms energy: -58.352216 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -22.510 flat angles C4'-P-C4' energy: -12.384 flat angles P-C4'-P energy: -6.380 tors. eta vs tors. theta energy: 3.943 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: 3 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -397.517387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.517387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.517387 (E_RNA) where: Base-Base interactions energy: -265.304 where: short stacking energy: -121.194 Base-Backbone interact. energy: -0.878 local terms energy: -131.334801 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -38.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -391.515666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.515666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.515666 (E_RNA) where: Base-Base interactions energy: -265.248 where: short stacking energy: -116.214 Base-Backbone interact. energy: -0.657 local terms energy: -125.610548 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -25.147 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -35.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -384.115963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.115963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.115963 (E_RNA) where: Base-Base interactions energy: -262.492 where: short stacking energy: -119.559 Base-Backbone interact. energy: -0.134 local terms energy: -121.490356 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -15.193 tors. eta vs tors. theta energy: -36.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -377.600044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.600044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.600044 (E_RNA) where: Base-Base interactions energy: -260.703 where: short stacking energy: -123.076 Base-Backbone interact. energy: -0.075 local terms energy: -116.822342 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -19.374 flat angles C4'-P-C4' energy: -23.820 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: -36.023 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: 5, replica: 5 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -328.008705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.008705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.008705 (E_RNA) where: Base-Base interactions energy: -232.726 where: short stacking energy: -92.488 Base-Backbone interact. energy: -0.347 local terms energy: -94.935290 where: bonds (distance) C4'-P energy: -12.861 bonds (distance) P-C4' energy: -19.348 flat angles C4'-P-C4' energy: -21.912 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -22.327 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: 8 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -318.463626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.463626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.463626 (E_RNA) where: Base-Base interactions energy: -210.767 where: short stacking energy: -89.086 Base-Backbone interact. energy: -0.313 local terms energy: -107.383064 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -21.312 flat angles C4'-P-C4' energy: -25.468 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -18.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -332.391044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.391044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.391044 (E_RNA) where: Base-Base interactions energy: -220.147 where: short stacking energy: -97.675 Base-Backbone interact. energy: -0.005 local terms energy: -112.238911 where: bonds (distance) C4'-P energy: -16.587 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -23.165 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -30.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -123.227477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.227477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.227477 (E_RNA) where: Base-Base interactions energy: -53.202 where: short stacking energy: -30.073 Base-Backbone interact. energy: -0.261 local terms energy: -69.764090 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -15.318 flat angles P-C4'-P energy: -5.227 tors. eta vs tors. theta energy: -1.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -119.841404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.841404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.841404 (E_RNA) where: Base-Base interactions energy: -44.496 where: short stacking energy: -44.345 Base-Backbone interact. energy: -0.163 local terms energy: -75.182475 where: bonds (distance) C4'-P energy: -16.525 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -22.096 flat angles P-C4'-P energy: -13.251 tors. eta vs tors. theta energy: -0.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -113.746410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.746410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.746410 (E_RNA) where: Base-Base interactions energy: -41.234 where: short stacking energy: -39.837 Base-Backbone interact. energy: -0.194 local terms energy: -72.317794 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -19.387 flat angles C4'-P-C4' energy: -21.252 flat angles P-C4'-P energy: -11.120 tors. eta vs tors. theta energy: 1.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -390.681588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.681588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.681588 (E_RNA) where: Base-Base interactions energy: -263.149 where: short stacking energy: -117.802 Base-Backbone interact. energy: -0.002 local terms energy: -127.530011 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -33.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -381.969370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.969370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.969370 (E_RNA) where: Base-Base interactions energy: -258.398 where: short stacking energy: -119.907 Base-Backbone interact. energy: -0.000 local terms energy: -123.571353 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -23.765 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -32.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -376.697935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.697935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.697935 (E_RNA) where: Base-Base interactions energy: -254.963 where: short stacking energy: -110.883 Base-Backbone interact. energy: -0.123 local terms energy: -121.611838 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -25.298 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -36.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -369.961712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.961712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.961712 (E_RNA) where: Base-Base interactions energy: -249.296 where: short stacking energy: -107.933 Base-Backbone interact. energy: -0.298 local terms energy: -120.367863 where: bonds (distance) C4'-P energy: -20.875 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -22.244 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -31.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -321.536857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.536857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.536857 (E_RNA) where: Base-Base interactions energy: -222.990 where: short stacking energy: -80.948 Base-Backbone interact. energy: -0.540 local terms energy: -98.006853 where: bonds (distance) C4'-P energy: -20.060 bonds (distance) P-C4' energy: -20.285 flat angles C4'-P-C4' energy: -24.473 flat angles P-C4'-P energy: -13.824 tors. eta vs tors. theta energy: -19.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -306.407429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.407429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.407429 (E_RNA) where: Base-Base interactions energy: -204.099 where: short stacking energy: -88.610 Base-Backbone interact. energy: -0.876 local terms energy: -101.432003 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -19.884 flat angles C4'-P-C4' energy: -19.864 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -21.831 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: 410 Temperature: 1.200000 Total energy: -340.587191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.587191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.587191 (E_RNA) where: Base-Base interactions energy: -228.920 where: short stacking energy: -95.260 Base-Backbone interact. energy: -0.399 local terms energy: -111.267893 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -16.416 flat angles C4'-P-C4' energy: -24.188 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -33.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -121.614573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.614573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.614573 (E_RNA) where: Base-Base interactions energy: -53.507 where: short stacking energy: -25.175 Base-Backbone interact. energy: -1.762 local terms energy: -66.345577 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -17.364 flat angles C4'-P-C4' energy: -15.662 flat angles P-C4'-P energy: -15.108 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: 9, replica: 2 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -139.053397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.053397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.053397 (E_RNA) where: Base-Base interactions energy: -56.899 where: short stacking energy: -40.562 Base-Backbone interact. energy: -0.954 local terms energy: -81.200570 where: bonds (distance) C4'-P energy: -19.179 bonds (distance) P-C4' energy: -16.459 flat angles C4'-P-C4' energy: -20.354 flat angles P-C4'-P energy: -15.231 tors. eta vs tors. theta energy: -9.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -104.421215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.421215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.421215 (E_RNA) where: Base-Base interactions energy: -34.405 where: short stacking energy: -32.813 Base-Backbone interact. energy: -0.098 local terms energy: -69.918437 where: bonds (distance) C4'-P energy: -17.461 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -20.673 flat angles P-C4'-P energy: -9.765 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: 1, replica: 7 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -387.298545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.298545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.298545 (E_RNA) where: Base-Base interactions energy: -266.390 where: short stacking energy: -121.642 Base-Backbone interact. energy: -0.080 local terms energy: -120.828264 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -19.720 flat angles C4'-P-C4' energy: -25.286 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -38.780 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: 2, replica: 6 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -383.287865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.287865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.287865 (E_RNA) where: Base-Base interactions energy: -252.552 where: short stacking energy: -113.239 Base-Backbone interact. energy: -0.411 local terms energy: -130.324837 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -25.632 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -34.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -380.806861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.806861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.806861 (E_RNA) where: Base-Base interactions energy: -263.087 where: short stacking energy: -114.894 Base-Backbone interact. energy: -0.473 local terms energy: -117.246746 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -22.368 flat angles P-C4'-P energy: -16.796 tors. eta vs tors. theta energy: -30.979 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: 411 Temperature: 1.050000 Total energy: -325.836208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.836208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.836208 (E_RNA) where: Base-Base interactions energy: -230.024 where: short stacking energy: -83.115 Base-Backbone interact. energy: -0.522 local terms energy: -95.290728 where: bonds (distance) C4'-P energy: -17.829 bonds (distance) P-C4' energy: -18.535 flat angles C4'-P-C4' energy: -17.466 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -20.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -354.135650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.135650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.135650 (E_RNA) where: Base-Base interactions energy: -246.205 where: short stacking energy: -103.804 Base-Backbone interact. energy: -0.163 local terms energy: -107.767125 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -15.030 flat angles C4'-P-C4' energy: -23.113 flat angles P-C4'-P energy: -14.705 tors. eta vs tors. theta energy: -33.502 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: 6, replica: 9 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -368.889078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.889078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.889078 (E_RNA) where: Base-Base interactions energy: -249.959 where: short stacking energy: -107.012 Base-Backbone interact. energy: -0.002 local terms energy: -118.928765 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -15.591 tors. eta vs tors. theta energy: -33.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -315.421352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.421352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.421352 (E_RNA) where: Base-Base interactions energy: -213.369 where: short stacking energy: -88.265 Base-Backbone interact. energy: -0.359 local terms energy: -101.693944 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -21.666 flat angles C4'-P-C4' energy: -23.209 flat angles P-C4'-P energy: -11.320 tors. eta vs tors. theta energy: -22.278 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: 1 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -121.023234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.023234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.023234 (E_RNA) where: Base-Base interactions energy: -48.121 where: short stacking energy: -37.612 Base-Backbone interact. energy: -0.331 local terms energy: -72.571689 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -16.207 flat angles C4'-P-C4' energy: -21.031 flat angles P-C4'-P energy: -13.723 tors. eta vs tors. theta energy: -1.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -120.564082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.564082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.564082 (E_RNA) where: Base-Base interactions energy: -44.161 where: short stacking energy: -40.429 Base-Backbone interact. energy: -0.444 local terms energy: -75.959313 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -20.910 flat angles P-C4'-P energy: -7.114 tors. eta vs tors. theta energy: -2.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -94.788751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.788751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.788751 (E_RNA) where: Base-Base interactions energy: -31.920 where: short stacking energy: -28.147 Base-Backbone interact. energy: 0.293 local terms energy: -63.161789 where: bonds (distance) C4'-P energy: -17.075 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -14.510 flat angles P-C4'-P energy: -11.726 tors. eta vs tors. theta energy: 4.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -395.756094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.756094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.756094 (E_RNA) where: Base-Base interactions energy: -267.000 where: short stacking energy: -122.105 Base-Backbone interact. energy: -1.207 local terms energy: -127.549648 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -15.290 tors. eta vs tors. theta energy: -36.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -394.552313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.552313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.552313 (E_RNA) where: Base-Base interactions energy: -272.531 where: short stacking energy: -120.465 Base-Backbone interact. energy: -0.013 local terms energy: -122.008085 where: bonds (distance) C4'-P energy: -16.985 bonds (distance) P-C4' energy: -20.019 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -38.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -374.305616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.305616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.305616 (E_RNA) where: Base-Base interactions energy: -255.819 where: short stacking energy: -112.841 Base-Backbone interact. energy: -0.357 local terms energy: -118.128994 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -21.159 flat angles P-C4'-P energy: -15.817 tors. eta vs tors. theta energy: -31.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -330.463705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.463705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.463705 (E_RNA) where: Base-Base interactions energy: -226.819 where: short stacking energy: -94.926 Base-Backbone interact. energy: -0.297 local terms energy: -103.347675 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -20.757 flat angles C4'-P-C4' energy: -20.793 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -24.672 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: 9 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -321.596292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.596292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.596292 (E_RNA) where: Base-Base interactions energy: -207.630 where: short stacking energy: -89.157 Base-Backbone interact. energy: -0.140 local terms energy: -113.826634 where: bonds (distance) C4'-P energy: -19.008 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -24.158 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -31.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -355.750266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.750266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.750266 (E_RNA) where: Base-Base interactions energy: -246.547 where: short stacking energy: -103.595 Base-Backbone interact. energy: -0.858 local terms energy: -108.344561 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -18.076 flat angles C4'-P-C4' energy: -25.332 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -28.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -310.664030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.664030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.664030 (E_RNA) where: Base-Base interactions energy: -206.762 where: short stacking energy: -93.340 Base-Backbone interact. energy: 1.854 local terms energy: -105.755815 where: bonds (distance) C4'-P energy: -18.500 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -21.888 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -25.796 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: 8, replica: 1 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -125.796010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.796010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.796010 (E_RNA) where: Base-Base interactions energy: -43.562 where: short stacking energy: -40.950 Base-Backbone interact. energy: 1.037 local terms energy: -83.270429 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -28.433 flat angles C4'-P-C4' energy: -12.445 flat angles P-C4'-P energy: -11.461 tors. eta vs tors. theta energy: -11.860 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: 9, replica: 4 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -112.811077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.811077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.811077 (E_RNA) where: Base-Base interactions energy: -50.858 where: short stacking energy: -27.409 Base-Backbone interact. energy: 3.030 local terms energy: -64.982648 where: bonds (distance) C4'-P energy: -16.890 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -20.588 flat angles P-C4'-P energy: -4.191 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: 10, replica: 2 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -99.320518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.320518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.320518 (E_RNA) where: Base-Base interactions energy: -29.335 where: short stacking energy: -29.335 Base-Backbone interact. energy: -0.408 local terms energy: -69.576968 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -19.723 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: 8.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -403.903900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.903900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.903900 (E_RNA) where: Base-Base interactions energy: -270.899 where: short stacking energy: -127.062 Base-Backbone interact. energy: -0.019 local terms energy: -132.985227 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -38.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -395.208867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.208867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.208867 (E_RNA) where: Base-Base interactions energy: -269.502 where: short stacking energy: -123.611 Base-Backbone interact. energy: -0.009 local terms energy: -125.697698 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -15.319 flat angles C4'-P-C4' energy: -26.547 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -37.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -384.506082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.506082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.506082 (E_RNA) where: Base-Base interactions energy: -260.561 where: short stacking energy: -111.909 Base-Backbone interact. energy: -0.005 local terms energy: -123.940025 where: bonds (distance) C4'-P energy: -18.014 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -33.695 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: 4, replica: 9 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -325.745381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.745381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.745381 (E_RNA) where: Base-Base interactions energy: -220.536 where: short stacking energy: -100.906 Base-Backbone interact. energy: 0.903 local terms energy: -106.111860 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -20.201 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -30.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -340.830840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.830840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.830840 (E_RNA) where: Base-Base interactions energy: -239.733 where: short stacking energy: -99.162 Base-Backbone interact. energy: -0.648 local terms energy: -100.449532 where: bonds (distance) C4'-P energy: -16.140 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -21.928 flat angles P-C4'-P energy: -13.794 tors. eta vs tors. theta energy: -28.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -356.982191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.982191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.982191 (E_RNA) where: Base-Base interactions energy: -235.758 where: short stacking energy: -107.673 Base-Backbone interact. energy: -0.632 local terms energy: -120.592589 where: bonds (distance) C4'-P energy: -21.012 bonds (distance) P-C4' energy: -18.230 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -32.854 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: 413 Temperature: 1.200000 Total energy: -307.834535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.834535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.834535 (E_RNA) where: Base-Base interactions energy: -212.104 where: short stacking energy: -85.268 Base-Backbone interact. energy: -0.868 local terms energy: -94.862686 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -13.532 flat angles C4'-P-C4' energy: -20.497 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -20.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -109.926518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.926518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.926518 (E_RNA) where: Base-Base interactions energy: -36.996 where: short stacking energy: -34.825 Base-Backbone interact. energy: -0.176 local terms energy: -72.754033 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -21.272 flat angles P-C4'-P energy: -8.701 tors. eta vs tors. theta energy: -4.062 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: 1 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -108.005630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.005630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.005630 (E_RNA) where: Base-Base interactions energy: -43.346 where: short stacking energy: -42.797 Base-Backbone interact. energy: -0.373 local terms energy: -64.286388 where: bonds (distance) C4'-P energy: -11.131 bonds (distance) P-C4' energy: -17.087 flat angles C4'-P-C4' energy: -16.562 flat angles P-C4'-P energy: -11.507 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: 2 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -101.708512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.708512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.708512 (E_RNA) where: Base-Base interactions energy: -30.091 where: short stacking energy: -29.638 Base-Backbone interact. energy: -0.640 local terms energy: -70.977129 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -19.957 flat angles P-C4'-P energy: -8.150 tors. eta vs tors. theta energy: 1.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -389.542645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.542645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.542645 (E_RNA) where: Base-Base interactions energy: -258.063 where: short stacking energy: -116.781 Base-Backbone interact. energy: -0.264 local terms energy: -131.215546 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -25.596 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -34.213 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: 2, replica: 6 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -385.292289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.292289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.292289 (E_RNA) where: Base-Base interactions energy: -260.096 where: short stacking energy: -114.957 Base-Backbone interact. energy: -0.642 local terms energy: -124.554289 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -23.101 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -33.354 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: 3 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -375.955060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.955060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.955060 (E_RNA) where: Base-Base interactions energy: -250.790 where: short stacking energy: -114.940 Base-Backbone interact. energy: -0.235 local terms energy: -124.929753 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -23.965 flat angles P-C4'-P energy: -15.378 tors. eta vs tors. theta energy: -39.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -363.919664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.919664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.919664 (E_RNA) where: Base-Base interactions energy: -245.447 where: short stacking energy: -104.480 Base-Backbone interact. energy: -0.005 local terms energy: -118.467024 where: bonds (distance) C4'-P energy: -21.488 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -26.097 flat angles P-C4'-P energy: -15.910 tors. eta vs tors. theta energy: -34.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -328.263104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.263104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.263104 (E_RNA) where: Base-Base interactions energy: -220.263 where: short stacking energy: -97.408 Base-Backbone interact. energy: -0.549 local terms energy: -107.451776 where: bonds (distance) C4'-P energy: -20.357 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -24.992 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: -25.200 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: 10 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -349.708979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.708979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.708979 (E_RNA) where: Base-Base interactions energy: -246.113 where: short stacking energy: -108.749 Base-Backbone interact. energy: -0.103 local terms energy: -103.493090 where: bonds (distance) C4'-P energy: -16.894 bonds (distance) P-C4' energy: -17.867 flat angles C4'-P-C4' energy: -24.117 flat angles P-C4'-P energy: -13.096 tors. eta vs tors. theta energy: -31.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -302.001068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.001068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.001068 (E_RNA) where: Base-Base interactions energy: -206.478 where: short stacking energy: -85.890 Base-Backbone interact. energy: -0.231 local terms energy: -95.292051 where: bonds (distance) C4'-P energy: -20.097 bonds (distance) P-C4' energy: -18.920 flat angles C4'-P-C4' energy: -24.180 flat angles P-C4'-P energy: -9.572 tors. eta vs tors. theta energy: -22.523 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: 4 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -115.814308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.814308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.814308 (E_RNA) where: Base-Base interactions energy: -44.856 where: short stacking energy: -42.855 Base-Backbone interact. energy: -0.011 local terms energy: -70.947958 where: bonds (distance) C4'-P energy: -18.228 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -18.306 flat angles P-C4'-P energy: -10.064 tors. eta vs tors. theta energy: 1.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -111.041843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.041843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.041843 (E_RNA) where: Base-Base interactions energy: -47.267 where: short stacking energy: -47.027 Base-Backbone interact. energy: -0.182 local terms energy: -63.592190 where: bonds (distance) C4'-P energy: -16.076 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -16.186 flat angles P-C4'-P energy: -10.443 tors. eta vs tors. theta energy: -0.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -98.153883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.153883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.153883 (E_RNA) where: Base-Base interactions energy: -34.800 where: short stacking energy: -33.555 Base-Backbone interact. energy: -2.282 local terms energy: -61.071072 where: bonds (distance) C4'-P energy: -18.255 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -9.640 flat angles P-C4'-P energy: -10.261 tors. eta vs tors. theta energy: 1.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -397.582595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.582595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.582595 (E_RNA) where: Base-Base interactions energy: -274.012 where: short stacking energy: -126.971 Base-Backbone interact. energy: -0.015 local terms energy: -123.555309 where: bonds (distance) C4'-P energy: -18.014 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -38.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -385.401793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.401793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.401793 (E_RNA) where: Base-Base interactions energy: -261.662 where: short stacking energy: -114.044 Base-Backbone interact. energy: -0.608 local terms energy: -123.131653 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -22.698 flat angles C4'-P-C4' energy: -24.695 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -36.807 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: 3, replica: 3 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -379.426434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.426434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.426434 (E_RNA) where: Base-Base interactions energy: -255.940 where: short stacking energy: -115.052 Base-Backbone interact. energy: -0.123 local terms energy: -123.363548 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -24.290 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: -31.854 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: 4, replica: 9 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -365.827390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.827390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.827390 (E_RNA) where: Base-Base interactions energy: -244.627 where: short stacking energy: -106.838 Base-Backbone interact. energy: -0.415 local terms energy: -120.785053 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -22.407 flat angles C4'-P-C4' energy: -24.586 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -32.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -343.222630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.222630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.222630 (E_RNA) where: Base-Base interactions energy: -235.311 where: short stacking energy: -96.267 Base-Backbone interact. energy: -0.233 local terms energy: -107.678560 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -24.737 flat angles P-C4'-P energy: -15.062 tors. eta vs tors. theta energy: -26.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -338.338194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.338194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.338194 (E_RNA) where: Base-Base interactions energy: -219.073 where: short stacking energy: -93.509 Base-Backbone interact. energy: -0.012 local terms energy: -119.253844 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -14.012 tors. eta vs tors. theta energy: -33.227 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: 7, replica: 10 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -328.439680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.439680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.439680 (E_RNA) where: Base-Base interactions energy: -229.104 where: short stacking energy: -101.210 Base-Backbone interact. energy: -0.212 local terms energy: -99.124467 where: bonds (distance) C4'-P energy: -18.161 bonds (distance) P-C4' energy: -16.270 flat angles C4'-P-C4' energy: -20.730 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -27.458 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: 4 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -117.407086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.407086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.407086 (E_RNA) where: Base-Base interactions energy: -39.211 where: short stacking energy: -38.903 Base-Backbone interact. energy: -0.145 local terms energy: -78.051768 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -21.495 flat angles P-C4'-P energy: -5.739 tors. eta vs tors. theta energy: -2.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -115.608371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.608371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.608371 (E_RNA) where: Base-Base interactions energy: -41.712 where: short stacking energy: -31.407 Base-Backbone interact. energy: -0.504 local terms energy: -73.392451 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -18.824 flat angles C4'-P-C4' energy: -23.352 flat angles P-C4'-P energy: -11.223 tors. eta vs tors. theta energy: 0.317 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: 2 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -117.178246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.178246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.178246 (E_RNA) where: Base-Base interactions energy: -40.531 where: short stacking energy: -40.531 Base-Backbone interact. energy: -0.173 local terms energy: -76.474019 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -19.064 flat angles C4'-P-C4' energy: -19.516 flat angles P-C4'-P energy: -14.509 tors. eta vs tors. theta energy: -6.116 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: 6 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -391.172956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.172956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.172956 (E_RNA) where: Base-Base interactions energy: -265.845 where: short stacking energy: -123.707 Base-Backbone interact. energy: -0.002 local terms energy: -125.326109 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -35.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -383.004353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.004353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.004353 (E_RNA) where: Base-Base interactions energy: -257.056 where: short stacking energy: -115.201 Base-Backbone interact. energy: -0.847 local terms energy: -125.101195 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -20.018 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -34.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -368.184558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.184558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.184558 (E_RNA) where: Base-Base interactions energy: -247.313 where: short stacking energy: -105.317 Base-Backbone interact. energy: -0.070 local terms energy: -120.801561 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -23.730 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -30.712 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: 4, replica: 3 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -368.339137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.339137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.339137 (E_RNA) where: Base-Base interactions energy: -249.063 where: short stacking energy: -114.441 Base-Backbone interact. energy: -0.071 local terms energy: -119.204921 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -21.671 flat angles P-C4'-P energy: -15.750 tors. eta vs tors. theta energy: -33.855 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: 5, replica: 5 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -325.016496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.016496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.016496 (E_RNA) where: Base-Base interactions energy: -216.796 where: short stacking energy: -88.272 Base-Backbone interact. energy: -0.186 local terms energy: -108.035187 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -22.208 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -21.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -317.528525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.528525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.528525 (E_RNA) where: Base-Base interactions energy: -216.077 where: short stacking energy: -89.152 Base-Backbone interact. energy: -0.082 local terms energy: -101.369581 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -18.699 flat angles C4'-P-C4' energy: -25.613 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: -23.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -320.538884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.538884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.538884 (E_RNA) where: Base-Base interactions energy: -216.947 where: short stacking energy: -85.717 Base-Backbone interact. energy: -0.288 local terms energy: -103.303466 where: bonds (distance) C4'-P energy: -16.089 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -24.186 flat angles P-C4'-P energy: -16.460 tors. eta vs tors. theta energy: -26.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -122.711210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.711210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.711210 (E_RNA) where: Base-Base interactions energy: -50.726 where: short stacking energy: -29.284 Base-Backbone interact. energy: -0.997 local terms energy: -70.988035 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -22.083 flat angles P-C4'-P energy: -5.775 tors. eta vs tors. theta energy: 0.017 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: 9, replica: 2 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -109.037495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.037495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.037495 (E_RNA) where: Base-Base interactions energy: -32.911 where: short stacking energy: -29.532 Base-Backbone interact. energy: 1.126 local terms energy: -77.252248 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -23.551 flat angles P-C4'-P energy: -14.702 tors. eta vs tors. theta energy: 2.825 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: 1 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -108.758186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.758186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.758186 (E_RNA) where: Base-Base interactions energy: -35.681 where: short stacking energy: -31.652 Base-Backbone interact. energy: 0.328 local terms energy: -73.404641 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -20.800 flat angles C4'-P-C4' energy: -15.192 flat angles P-C4'-P energy: -9.826 tors. eta vs tors. theta energy: -5.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -394.641126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.641126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.641126 (E_RNA) where: Base-Base interactions energy: -269.810 where: short stacking energy: -119.175 Base-Backbone interact. energy: -0.004 local terms energy: -124.828026 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -23.174 flat angles C4'-P-C4' energy: -22.573 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -34.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -380.709319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.709319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.709319 (E_RNA) where: Base-Base interactions energy: -264.072 where: short stacking energy: -116.041 Base-Backbone interact. energy: -0.038 local terms energy: -116.599411 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -20.329 flat angles C4'-P-C4' energy: -23.933 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -35.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -378.579297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.579297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.579297 (E_RNA) where: Base-Base interactions energy: -257.130 where: short stacking energy: -113.071 Base-Backbone interact. energy: -0.102 local terms energy: -121.347221 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -20.217 flat angles C4'-P-C4' energy: -22.315 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -38.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -373.712241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.712241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.712241 (E_RNA) where: Base-Base interactions energy: -256.050 where: short stacking energy: -114.725 Base-Backbone interact. energy: -0.095 local terms energy: -117.567746 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -24.254 flat angles P-C4'-P energy: -14.393 tors. eta vs tors. theta energy: -33.951 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: 5, replica: 5 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -334.061546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.061546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.061546 (E_RNA) where: Base-Base interactions energy: -232.283 where: short stacking energy: -97.797 Base-Backbone interact. energy: -0.570 local terms energy: -101.208436 where: bonds (distance) C4'-P energy: -18.317 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -18.299 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: -27.499 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: 10 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -368.027651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.027651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.027651 (E_RNA) where: Base-Base interactions energy: -249.381 where: short stacking energy: -102.644 Base-Backbone interact. energy: 0.697 local terms energy: -119.343538 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -22.336 flat angles C4'-P-C4' energy: -26.982 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -31.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -324.117797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.117797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.117797 (E_RNA) where: Base-Base interactions energy: -222.155 where: short stacking energy: -97.358 Base-Backbone interact. energy: -0.501 local terms energy: -101.461504 where: bonds (distance) C4'-P energy: -13.016 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -19.607 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -27.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -139.266214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.266214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.266214 (E_RNA) where: Base-Base interactions energy: -52.321 where: short stacking energy: -48.147 Base-Backbone interact. energy: 0.950 local terms energy: -87.894659 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -24.490 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -5.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -117.839061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.839061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.839061 (E_RNA) where: Base-Base interactions energy: -42.744 where: short stacking energy: -21.782 Base-Backbone interact. energy: -0.242 local terms energy: -74.853161 where: bonds (distance) C4'-P energy: -17.916 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -23.645 flat angles P-C4'-P energy: -7.876 tors. eta vs tors. theta energy: -2.448 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: 1 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -108.468062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.468062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.468062 (E_RNA) where: Base-Base interactions energy: -45.867 where: short stacking energy: -45.258 Base-Backbone interact. energy: 0.130 local terms energy: -62.730628 where: bonds (distance) C4'-P energy: -19.054 bonds (distance) P-C4' energy: -10.156 flat angles C4'-P-C4' energy: -17.923 flat angles P-C4'-P energy: -12.566 tors. eta vs tors. theta energy: -3.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -392.784861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.784861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.784861 (E_RNA) where: Base-Base interactions energy: -273.334 where: short stacking energy: -119.885 Base-Backbone interact. energy: -0.294 local terms energy: -119.157416 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -24.708 flat angles P-C4'-P energy: -11.694 tors. eta vs tors. theta energy: -36.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -391.203027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.203027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.203027 (E_RNA) where: Base-Base interactions energy: -258.927 where: short stacking energy: -114.697 Base-Backbone interact. energy: -0.631 local terms energy: -131.644894 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -36.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -365.742083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.742083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.742083 (E_RNA) where: Base-Base interactions energy: -252.725 where: short stacking energy: -97.596 Base-Backbone interact. energy: -0.747 local terms energy: -112.269654 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -16.121 flat angles C4'-P-C4' energy: -19.940 flat angles P-C4'-P energy: -17.804 tors. eta vs tors. theta energy: -34.124 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: 4, replica: 3 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -369.048284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.048284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.048284 (E_RNA) where: Base-Base interactions energy: -242.094 where: short stacking energy: -109.197 Base-Backbone interact. energy: -0.018 local terms energy: -126.936005 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -18.069 flat angles C4'-P-C4' energy: -25.940 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -34.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -358.058332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.058332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.058332 (E_RNA) where: Base-Base interactions energy: -241.056 where: short stacking energy: -101.040 Base-Backbone interact. energy: -1.663 local terms energy: -115.339518 where: bonds (distance) C4'-P energy: -17.315 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -22.627 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -34.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -320.385671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.385671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.385671 (E_RNA) where: Base-Base interactions energy: -208.702 where: short stacking energy: -94.716 Base-Backbone interact. energy: -0.836 local terms energy: -110.847829 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -17.050 flat angles C4'-P-C4' energy: -23.673 flat angles P-C4'-P energy: -13.513 tors. eta vs tors. theta energy: -31.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -309.194397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.194397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.194397 (E_RNA) where: Base-Base interactions energy: -210.622 where: short stacking energy: -86.997 Base-Backbone interact. energy: -0.990 local terms energy: -97.582471 where: bonds (distance) C4'-P energy: -15.904 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -17.445 flat angles P-C4'-P energy: -16.773 tors. eta vs tors. theta energy: -25.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -112.585176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.585176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.585176 (E_RNA) where: Base-Base interactions energy: -34.559 where: short stacking energy: -31.866 Base-Backbone interact. energy: -0.027 local terms energy: -77.998951 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -18.151 flat angles P-C4'-P energy: -11.703 tors. eta vs tors. theta energy: 1.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -126.782065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.782065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.782065 (E_RNA) where: Base-Base interactions energy: -48.583 where: short stacking energy: -39.567 Base-Backbone interact. energy: 0.038 local terms energy: -78.237235 where: bonds (distance) C4'-P energy: -19.257 bonds (distance) P-C4' energy: -17.944 flat angles C4'-P-C4' energy: -21.653 flat angles P-C4'-P energy: -13.269 tors. eta vs tors. theta energy: -6.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -107.464636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.464636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.464636 (E_RNA) where: Base-Base interactions energy: -45.619 where: short stacking energy: -39.585 Base-Backbone interact. energy: -0.337 local terms energy: -61.509159 where: bonds (distance) C4'-P energy: -9.148 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -21.697 flat angles P-C4'-P energy: -5.907 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: 1, replica: 9 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -393.755173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.755173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.755173 (E_RNA) where: Base-Base interactions energy: -272.527 where: short stacking energy: -122.333 Base-Backbone interact. energy: -0.001 local terms energy: -121.227601 where: bonds (distance) C4'-P energy: -19.980 bonds (distance) P-C4' energy: -21.298 flat angles C4'-P-C4' energy: -26.002 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -35.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -387.192499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.192499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.192499 (E_RNA) where: Base-Base interactions energy: -267.406 where: short stacking energy: -120.742 Base-Backbone interact. energy: -0.012 local terms energy: -119.774850 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -21.528 flat angles C4'-P-C4' energy: -22.926 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -31.640 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: 7 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -384.497693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.497693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.497693 (E_RNA) where: Base-Base interactions energy: -268.525 where: short stacking energy: -115.788 Base-Backbone interact. energy: -0.664 local terms energy: -115.308953 where: bonds (distance) C4'-P energy: -18.112 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -23.846 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -34.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -365.502226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.502226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.502226 (E_RNA) where: Base-Base interactions energy: -248.476 where: short stacking energy: -105.884 Base-Backbone interact. energy: -0.003 local terms energy: -117.023127 where: bonds (distance) C4'-P energy: -21.546 bonds (distance) P-C4' energy: -19.598 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -32.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -358.320943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.320943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.320943 (E_RNA) where: Base-Base interactions energy: -240.693 where: short stacking energy: -101.753 Base-Backbone interact. energy: -0.033 local terms energy: -117.594923 where: bonds (distance) C4'-P energy: -18.311 bonds (distance) P-C4' energy: -19.613 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -35.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -333.171038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.171038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.171038 (E_RNA) where: Base-Base interactions energy: -226.283 where: short stacking energy: -95.037 Base-Backbone interact. energy: -0.043 local terms energy: -106.845410 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -19.152 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -12.494 tors. eta vs tors. theta energy: -28.872 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: 8 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -322.777575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.777575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.777575 (E_RNA) where: Base-Base interactions energy: -218.326 where: short stacking energy: -90.674 Base-Backbone interact. energy: -0.575 local terms energy: -103.876367 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -19.633 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -24.329 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: 2 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -119.533221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.533221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.533221 (E_RNA) where: Base-Base interactions energy: -44.937 where: short stacking energy: -41.177 Base-Backbone interact. energy: 0.027 local terms energy: -74.623173 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -21.029 flat angles P-C4'-P energy: -8.843 tors. eta vs tors. theta energy: -2.053 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: 1 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -120.881072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.881072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.881072 (E_RNA) where: Base-Base interactions energy: -46.575 where: short stacking energy: -46.575 Base-Backbone interact. energy: -0.081 local terms energy: -74.224847 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -14.080 flat angles C4'-P-C4' energy: -21.902 flat angles P-C4'-P energy: -13.238 tors. eta vs tors. theta energy: -4.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -121.616356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.616356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.616356 (E_RNA) where: Base-Base interactions energy: -42.776 where: short stacking energy: -39.955 Base-Backbone interact. energy: -0.134 local terms energy: -78.706953 where: bonds (distance) C4'-P energy: -16.604 bonds (distance) P-C4' energy: -17.833 flat angles C4'-P-C4' energy: -23.863 flat angles P-C4'-P energy: -12.984 tors. eta vs tors. theta energy: -7.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -391.497000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.497000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.497000 (E_RNA) where: Base-Base interactions energy: -259.486 where: short stacking energy: -115.880 Base-Backbone interact. energy: -0.043 local terms energy: -131.967635 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -25.415 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -38.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -380.453219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.453219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.453219 (E_RNA) where: Base-Base interactions energy: -256.953 where: short stacking energy: -117.332 Base-Backbone interact. energy: -0.001 local terms energy: -123.498680 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -16.683 flat angles C4'-P-C4' energy: -24.961 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -35.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -380.895692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.895692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.895692 (E_RNA) where: Base-Base interactions energy: -259.118 where: short stacking energy: -110.169 Base-Backbone interact. energy: -0.413 local terms energy: -121.364426 where: bonds (distance) C4'-P energy: -18.817 bonds (distance) P-C4' energy: -19.063 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -35.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -370.987903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.987903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.987903 (E_RNA) where: Base-Base interactions energy: -254.639 where: short stacking energy: -120.348 Base-Backbone interact. energy: -0.251 local terms energy: -116.098058 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -25.061 flat angles P-C4'-P energy: -12.899 tors. eta vs tors. theta energy: -34.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -370.609772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.609772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.609772 (E_RNA) where: Base-Base interactions energy: -260.301 where: short stacking energy: -111.824 Base-Backbone interact. energy: -0.322 local terms energy: -109.987071 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -15.072 flat angles C4'-P-C4' energy: -23.591 flat angles P-C4'-P energy: -15.142 tors. eta vs tors. theta energy: -33.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -323.261040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.261040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.261040 (E_RNA) where: Base-Base interactions energy: -228.149 where: short stacking energy: -91.849 Base-Backbone interact. energy: -0.223 local terms energy: -94.889417 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -21.003 flat angles C4'-P-C4' energy: -16.171 flat angles P-C4'-P energy: -13.135 tors. eta vs tors. theta energy: -19.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -308.625260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.625260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.625260 (E_RNA) where: Base-Base interactions energy: -213.538 where: short stacking energy: -81.659 Base-Backbone interact. energy: -0.203 local terms energy: -94.884606 where: bonds (distance) C4'-P energy: -14.929 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -21.482 flat angles P-C4'-P energy: -13.934 tors. eta vs tors. theta energy: -23.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -127.603754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.603754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.603754 (E_RNA) where: Base-Base interactions energy: -55.269 where: short stacking energy: -50.854 Base-Backbone interact. energy: -0.178 local terms energy: -72.157305 where: bonds (distance) C4'-P energy: -18.185 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -18.947 flat angles P-C4'-P energy: -11.639 tors. eta vs tors. theta energy: -4.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -123.531309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.531309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.531309 (E_RNA) where: Base-Base interactions energy: -44.133 where: short stacking energy: -43.486 Base-Backbone interact. energy: 0.493 local terms energy: -79.892179 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -16.831 flat angles P-C4'-P energy: -12.083 tors. eta vs tors. theta energy: -4.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -107.593555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.593555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.593555 (E_RNA) where: Base-Base interactions energy: -31.390 where: short stacking energy: -28.701 Base-Backbone interact. energy: -0.327 local terms energy: -75.876205 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -19.188 flat angles C4'-P-C4' energy: -21.408 flat angles P-C4'-P energy: -13.478 tors. eta vs tors. theta energy: 0.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -398.595940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.595940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.595940 (E_RNA) where: Base-Base interactions energy: -262.458 where: short stacking energy: -122.117 Base-Backbone interact. energy: -0.280 local terms energy: -135.858574 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -26.211 flat angles P-C4'-P energy: -17.416 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: 2, replica: 3 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -382.390847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.390847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.390847 (E_RNA) where: Base-Base interactions energy: -264.912 where: short stacking energy: -118.780 Base-Backbone interact. energy: -0.001 local terms energy: -117.478069 where: bonds (distance) C4'-P energy: -18.591 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -16.097 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: 3, replica: 9 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -368.203639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.203639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.203639 (E_RNA) where: Base-Base interactions energy: -251.294 where: short stacking energy: -108.300 Base-Backbone interact. energy: -1.134 local terms energy: -115.775536 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -25.396 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: -30.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -373.325839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.325839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.325839 (E_RNA) where: Base-Base interactions energy: -257.542 where: short stacking energy: -114.547 Base-Backbone interact. energy: -0.052 local terms energy: -115.731906 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -14.506 flat angles C4'-P-C4' energy: -26.732 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -35.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -360.415158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.415158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.415158 (E_RNA) where: Base-Base interactions energy: -243.570 where: short stacking energy: -113.833 Base-Backbone interact. energy: 1.978 local terms energy: -118.823154 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -12.238 tors. eta vs tors. theta energy: -35.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -312.791867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.791867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.791867 (E_RNA) where: Base-Base interactions energy: -208.426 where: short stacking energy: -89.684 Base-Backbone interact. energy: 0.925 local terms energy: -105.291510 where: bonds (distance) C4'-P energy: -16.202 bonds (distance) P-C4' energy: -21.724 flat angles C4'-P-C4' energy: -23.578 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -25.122 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: 8 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -317.652436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.652436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.652436 (E_RNA) where: Base-Base interactions energy: -213.811 where: short stacking energy: -92.109 Base-Backbone interact. energy: -1.167 local terms energy: -102.673945 where: bonds (distance) C4'-P energy: -18.819 bonds (distance) P-C4' energy: -19.885 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -11.140 tors. eta vs tors. theta energy: -28.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -118.229268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.229268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.229268 (E_RNA) where: Base-Base interactions energy: -44.397 where: short stacking energy: -36.248 Base-Backbone interact. energy: 1.111 local terms energy: -74.943892 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -18.510 flat angles P-C4'-P energy: -6.582 tors. eta vs tors. theta energy: -2.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -169.194106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.194106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.194106 (E_RNA) where: Base-Base interactions energy: -97.094 where: short stacking energy: -60.884 Base-Backbone interact. energy: -1.504 local terms energy: -70.595999 where: bonds (distance) C4'-P energy: -13.727 bonds (distance) P-C4' energy: -19.060 flat angles C4'-P-C4' energy: -18.529 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: -4.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -111.017302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.017302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.017302 (E_RNA) where: Base-Base interactions energy: -36.760 where: short stacking energy: -35.165 Base-Backbone interact. energy: 2.878 local terms energy: -77.135172 where: bonds (distance) C4'-P energy: -16.835 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -18.859 flat angles P-C4'-P energy: -13.117 tors. eta vs tors. theta energy: -2.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -393.290763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.290763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.290763 (E_RNA) where: Base-Base interactions energy: -262.528 where: short stacking energy: -129.689 Base-Backbone interact. energy: -0.067 local terms energy: -130.696198 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -24.953 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -38.377 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: 2, replica: 3 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -387.862340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.862340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.862340 (E_RNA) where: Base-Base interactions energy: -259.485 where: short stacking energy: -114.731 Base-Backbone interact. energy: -0.480 local terms energy: -127.897781 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -21.424 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -35.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -376.123086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.123086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.123086 (E_RNA) where: Base-Base interactions energy: -257.866 where: short stacking energy: -106.743 Base-Backbone interact. energy: -0.139 local terms energy: -118.117349 where: bonds (distance) C4'-P energy: -19.661 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -25.599 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -35.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -360.699665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.699665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.699665 (E_RNA) where: Base-Base interactions energy: -250.551 where: short stacking energy: -108.422 Base-Backbone interact. energy: -0.021 local terms energy: -110.127180 where: bonds (distance) C4'-P energy: -17.043 bonds (distance) P-C4' energy: -16.937 flat angles C4'-P-C4' energy: -24.670 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -34.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -351.515505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.515505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.515505 (E_RNA) where: Base-Base interactions energy: -233.130 where: short stacking energy: -98.313 Base-Backbone interact. energy: 0.137 local terms energy: -118.522398 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -23.516 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -29.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -327.028070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.028070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.028070 (E_RNA) where: Base-Base interactions energy: -215.625 where: short stacking energy: -100.453 Base-Backbone interact. energy: -0.178 local terms energy: -111.224750 where: bonds (distance) C4'-P energy: -17.735 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -24.732 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -28.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -301.868676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.868676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.868676 (E_RNA) where: Base-Base interactions energy: -207.182 where: short stacking energy: -77.918 Base-Backbone interact. energy: -0.266 local terms energy: -94.420519 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -19.220 flat angles C4'-P-C4' energy: -20.737 flat angles P-C4'-P energy: -11.086 tors. eta vs tors. theta energy: -22.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -112.155498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.155498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.155498 (E_RNA) where: Base-Base interactions energy: -41.757 where: short stacking energy: -41.580 Base-Backbone interact. energy: -0.180 local terms energy: -70.218075 where: bonds (distance) C4'-P energy: -21.091 bonds (distance) P-C4' energy: -22.923 flat angles C4'-P-C4' energy: -17.624 flat angles P-C4'-P energy: -5.609 tors. eta vs tors. theta energy: -2.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -147.198490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.198490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.198490 (E_RNA) where: Base-Base interactions energy: -77.850 where: short stacking energy: -45.963 Base-Backbone interact. energy: -0.350 local terms energy: -68.998134 where: bonds (distance) C4'-P energy: -18.158 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -21.471 flat angles P-C4'-P energy: -8.308 tors. eta vs tors. theta energy: -3.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -107.442378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.442378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.442378 (E_RNA) where: Base-Base interactions energy: -45.642 where: short stacking energy: -31.888 Base-Backbone interact. energy: -0.143 local terms energy: -61.656767 where: bonds (distance) C4'-P energy: -15.519 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -17.185 flat angles P-C4'-P energy: -10.643 tors. eta vs tors. theta energy: 3.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -393.746272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.746272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.746272 (E_RNA) where: Base-Base interactions energy: -265.566 where: short stacking energy: -115.804 Base-Backbone interact. energy: -0.082 local terms energy: -128.098154 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -22.590 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -36.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -376.662527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.662527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.662527 (E_RNA) where: Base-Base interactions energy: -255.772 where: short stacking energy: -113.507 Base-Backbone interact. energy: -0.101 local terms energy: -120.789509 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -24.379 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -36.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -373.984654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.984654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.984654 (E_RNA) where: Base-Base interactions energy: -247.540 where: short stacking energy: -112.702 Base-Backbone interact. energy: -0.172 local terms energy: -126.272689 where: bonds (distance) C4'-P energy: -21.802 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -23.637 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -36.699 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: 9 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -369.364033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.364033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.364033 (E_RNA) where: Base-Base interactions energy: -259.336 where: short stacking energy: -116.260 Base-Backbone interact. energy: -0.035 local terms energy: -109.993619 where: bonds (distance) C4'-P energy: -18.028 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -24.694 flat angles P-C4'-P energy: -10.672 tors. eta vs tors. theta energy: -32.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -357.409331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.409331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.409331 (E_RNA) where: Base-Base interactions energy: -256.176 where: short stacking energy: -106.629 Base-Backbone interact. energy: -0.506 local terms energy: -100.727187 where: bonds (distance) C4'-P energy: -20.134 bonds (distance) P-C4' energy: -12.826 flat angles C4'-P-C4' energy: -21.583 flat angles P-C4'-P energy: -15.918 tors. eta vs tors. theta energy: -30.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -298.828503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.828503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.828503 (E_RNA) where: Base-Base interactions energy: -204.096 where: short stacking energy: -84.544 Base-Backbone interact. energy: -1.747 local terms energy: -92.985459 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -14.788 flat angles C4'-P-C4' energy: -14.772 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: -23.320 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: 423 Temperature: 1.200000 Total energy: -323.806166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.806166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.806166 (E_RNA) where: Base-Base interactions energy: -220.208 where: short stacking energy: -102.147 Base-Backbone interact. energy: -0.003 local terms energy: -103.595909 where: bonds (distance) C4'-P energy: -15.949 bonds (distance) P-C4' energy: -18.995 flat angles C4'-P-C4' energy: -22.329 flat angles P-C4'-P energy: -12.092 tors. eta vs tors. theta energy: -34.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -164.933138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.933138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.933138 (E_RNA) where: Base-Base interactions energy: -92.706 where: short stacking energy: -47.970 Base-Backbone interact. energy: 1.365 local terms energy: -73.592584 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -13.479 flat angles P-C4'-P energy: -13.832 tors. eta vs tors. theta energy: -2.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -122.317550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.317550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.317550 (E_RNA) where: Base-Base interactions energy: -57.609 where: short stacking energy: -32.179 Base-Backbone interact. energy: -1.750 local terms energy: -62.958619 where: bonds (distance) C4'-P energy: -16.804 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -11.172 flat angles P-C4'-P energy: -12.851 tors. eta vs tors. theta energy: 3.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -112.437021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.437021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.437021 (E_RNA) where: Base-Base interactions energy: -38.728 where: short stacking energy: -38.728 Base-Backbone interact. energy: -0.331 local terms energy: -73.378503 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -13.189 flat angles P-C4'-P energy: -9.249 tors. eta vs tors. theta energy: -3.208 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: 1, replica: 6 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -388.137004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.137004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.137004 (E_RNA) where: Base-Base interactions energy: -256.913 where: short stacking energy: -116.288 Base-Backbone interact. energy: -0.011 local terms energy: -131.212352 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -35.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -381.867585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.867585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.867585 (E_RNA) where: Base-Base interactions energy: -259.065 where: short stacking energy: -111.624 Base-Backbone interact. energy: -0.148 local terms energy: -122.654795 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -19.612 flat angles C4'-P-C4' energy: -24.956 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -34.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -371.700988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.700988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.700988 (E_RNA) where: Base-Base interactions energy: -260.038 where: short stacking energy: -113.691 Base-Backbone interact. energy: -0.148 local terms energy: -111.514686 where: bonds (distance) C4'-P energy: -12.694 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -21.706 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -34.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -390.059201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.059201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.059201 (E_RNA) where: Base-Base interactions energy: -260.684 where: short stacking energy: -116.593 Base-Backbone interact. energy: -0.402 local terms energy: -128.973508 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -24.592 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -35.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -357.615137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.615137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.615137 (E_RNA) where: Base-Base interactions energy: -234.958 where: short stacking energy: -107.917 Base-Backbone interact. energy: -0.023 local terms energy: -122.634503 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -21.276 flat angles C4'-P-C4' energy: -24.357 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -37.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -273.098125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.098125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.098125 (E_RNA) where: Base-Base interactions energy: -190.047 where: short stacking energy: -80.908 Base-Backbone interact. energy: 0.647 local terms energy: -83.698297 where: bonds (distance) C4'-P energy: -16.323 bonds (distance) P-C4' energy: -20.008 flat angles C4'-P-C4' energy: -18.328 flat angles P-C4'-P energy: -6.852 tors. eta vs tors. theta energy: -22.187 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: 7, replica: 5 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -295.535935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.535935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.535935 (E_RNA) where: Base-Base interactions energy: -198.431 where: short stacking energy: -77.840 Base-Backbone interact. energy: -0.513 local terms energy: -96.592480 where: bonds (distance) C4'-P energy: -13.094 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -20.828 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -20.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -124.345154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.345154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.345154 (E_RNA) where: Base-Base interactions energy: -47.878 where: short stacking energy: -41.671 Base-Backbone interact. energy: 1.094 local terms energy: -77.561167 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -19.897 flat angles C4'-P-C4' energy: -18.941 flat angles P-C4'-P energy: -15.919 tors. eta vs tors. theta energy: -2.346 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: 9, replica: 1 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -109.720631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.720631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.720631 (E_RNA) where: Base-Base interactions energy: -42.771 where: short stacking energy: -31.074 Base-Backbone interact. energy: -0.446 local terms energy: -66.503869 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -17.170 flat angles P-C4'-P energy: -6.778 tors. eta vs tors. theta energy: 1.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -101.592718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.592718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.592718 (E_RNA) where: Base-Base interactions energy: -31.102 where: short stacking energy: -28.250 Base-Backbone interact. energy: 0.997 local terms energy: -71.487106 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -14.866 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: -2.493 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: 1, replica: 6 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -385.421596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.421596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.421596 (E_RNA) where: Base-Base interactions energy: -263.313 where: short stacking energy: -112.240 Base-Backbone interact. energy: -0.604 local terms energy: -121.503840 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -34.191 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: 9 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -386.205591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.205591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.205591 (E_RNA) where: Base-Base interactions energy: -263.163 where: short stacking energy: -122.024 Base-Backbone interact. energy: -0.065 local terms energy: -122.977566 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -21.348 flat angles C4'-P-C4' energy: -20.972 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -38.343 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: 10 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -382.271036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.271036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.271036 (E_RNA) where: Base-Base interactions energy: -254.290 where: short stacking energy: -123.341 Base-Backbone interact. energy: -0.589 local terms energy: -127.392888 where: bonds (distance) C4'-P energy: -17.557 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -38.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -375.623461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.623461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.623461 (E_RNA) where: Base-Base interactions energy: -252.715 where: short stacking energy: -111.522 Base-Backbone interact. energy: -0.643 local terms energy: -122.265855 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -19.230 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -14.779 tors. eta vs tors. theta energy: -36.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -361.154704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.154704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.154704 (E_RNA) where: Base-Base interactions energy: -246.556 where: short stacking energy: -118.254 Base-Backbone interact. energy: -0.015 local terms energy: -114.583469 where: bonds (distance) C4'-P energy: -21.091 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -21.918 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -31.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -315.161423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.161423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.161423 (E_RNA) where: Base-Base interactions energy: -218.457 where: short stacking energy: -102.381 Base-Backbone interact. energy: -0.017 local terms energy: -96.687389 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -16.891 flat angles C4'-P-C4' energy: -19.459 flat angles P-C4'-P energy: -10.791 tors. eta vs tors. theta energy: -28.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -250.638793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.638793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.638793 (E_RNA) where: Base-Base interactions energy: -159.950 where: short stacking energy: -64.469 Base-Backbone interact. energy: -0.290 local terms energy: -90.398701 where: bonds (distance) C4'-P energy: -17.304 bonds (distance) P-C4' energy: -25.861 flat angles C4'-P-C4' energy: -17.760 flat angles P-C4'-P energy: -12.178 tors. eta vs tors. theta energy: -17.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -117.398947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.398947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.398947 (E_RNA) where: Base-Base interactions energy: -42.364 where: short stacking energy: -42.327 Base-Backbone interact. energy: -0.321 local terms energy: -74.713860 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -22.515 flat angles C4'-P-C4' energy: -13.726 flat angles P-C4'-P energy: -10.667 tors. eta vs tors. theta energy: -3.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -118.107773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.107773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.107773 (E_RNA) where: Base-Base interactions energy: -48.116 where: short stacking energy: -41.862 Base-Backbone interact. energy: 0.455 local terms energy: -70.446713 where: bonds (distance) C4'-P energy: -12.506 bonds (distance) P-C4' energy: -20.571 flat angles C4'-P-C4' energy: -17.798 flat angles P-C4'-P energy: -12.759 tors. eta vs tors. theta energy: -6.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -118.544142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.544142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.544142 (E_RNA) where: Base-Base interactions energy: -48.448 where: short stacking energy: -35.555 Base-Backbone interact. energy: -0.478 local terms energy: -69.618249 where: bonds (distance) C4'-P energy: -17.697 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -13.390 flat angles P-C4'-P energy: -10.956 tors. eta vs tors. theta energy: -1.773 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: 6 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -388.652024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.652024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.652024 (E_RNA) where: Base-Base interactions energy: -272.187 where: short stacking energy: -124.870 Base-Backbone interact. energy: -0.033 local terms energy: -116.432445 where: bonds (distance) C4'-P energy: -18.011 bonds (distance) P-C4' energy: -22.721 flat angles C4'-P-C4' energy: -25.791 flat angles P-C4'-P energy: -14.149 tors. eta vs tors. theta energy: -35.761 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: 2, replica: 9 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -386.510482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.510482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.510482 (E_RNA) where: Base-Base interactions energy: -268.979 where: short stacking energy: -112.621 Base-Backbone interact. energy: -0.038 local terms energy: -117.493224 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -16.651 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -34.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -377.342932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.342932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.342932 (E_RNA) where: Base-Base interactions energy: -266.062 where: short stacking energy: -118.634 Base-Backbone interact. energy: -0.056 local terms energy: -111.224988 where: bonds (distance) C4'-P energy: -18.233 bonds (distance) P-C4' energy: -16.787 flat angles C4'-P-C4' energy: -23.091 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -37.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -365.304238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.304238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.304238 (E_RNA) where: Base-Base interactions energy: -250.554 where: short stacking energy: -111.658 Base-Backbone interact. energy: -0.746 local terms energy: -114.004448 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -19.214 flat angles C4'-P-C4' energy: -20.231 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -36.589 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: 5, replica: 3 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -337.851797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.851797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.851797 (E_RNA) where: Base-Base interactions energy: -224.037 where: short stacking energy: -98.780 Base-Backbone interact. energy: -0.164 local terms energy: -113.650710 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -24.292 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -31.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -316.760988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.760988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.760988 (E_RNA) where: Base-Base interactions energy: -205.090 where: short stacking energy: -91.096 Base-Backbone interact. energy: -0.771 local terms energy: -110.899354 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -23.117 flat angles P-C4'-P energy: -14.981 tors. eta vs tors. theta energy: -31.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -256.393159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.393159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.393159 (E_RNA) where: Base-Base interactions energy: -161.187 where: short stacking energy: -70.422 Base-Backbone interact. energy: -0.654 local terms energy: -94.552476 where: bonds (distance) C4'-P energy: -16.798 bonds (distance) P-C4' energy: -20.608 flat angles C4'-P-C4' energy: -23.099 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -17.387 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: 1 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -121.274686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.274686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.274686 (E_RNA) where: Base-Base interactions energy: -44.428 where: short stacking energy: -42.821 Base-Backbone interact. energy: 1.108 local terms energy: -77.955107 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -16.582 flat angles P-C4'-P energy: -13.199 tors. eta vs tors. theta energy: -3.972 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: 9, replica: 2 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -109.536209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.536209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.536209 (E_RNA) where: Base-Base interactions energy: -37.241 where: short stacking energy: -18.419 Base-Backbone interact. energy: -0.915 local terms energy: -71.379784 where: bonds (distance) C4'-P energy: -17.980 bonds (distance) P-C4' energy: -18.826 flat angles C4'-P-C4' energy: -23.223 flat angles P-C4'-P energy: -15.051 tors. eta vs tors. theta energy: 3.700 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: 4 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -113.869489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.869489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.869489 (E_RNA) where: Base-Base interactions energy: -58.063 where: short stacking energy: -21.065 Base-Backbone interact. energy: -0.205 local terms energy: -55.601463 where: bonds (distance) C4'-P energy: -13.651 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -8.860 flat angles P-C4'-P energy: -12.329 tors. eta vs tors. theta energy: 1.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -404.071914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.071914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.071914 (E_RNA) where: Base-Base interactions energy: -272.270 where: short stacking energy: -129.871 Base-Backbone interact. energy: -0.171 local terms energy: -131.631468 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -25.136 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -35.063 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: 7 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -385.262925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.262925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.262925 (E_RNA) where: Base-Base interactions energy: -260.769 where: short stacking energy: -122.729 Base-Backbone interact. energy: -0.012 local terms energy: -124.482548 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -18.230 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -39.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -382.176831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.176831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.176831 (E_RNA) where: Base-Base interactions energy: -255.789 where: short stacking energy: -113.759 Base-Backbone interact. energy: -0.002 local terms energy: -126.386149 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -26.170 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -38.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -372.219892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.219892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.219892 (E_RNA) where: Base-Base interactions energy: -244.787 where: short stacking energy: -112.251 Base-Backbone interact. energy: -0.070 local terms energy: -127.362878 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -26.607 flat angles P-C4'-P energy: -21.730 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: 5, replica: 3 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -374.145815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.145815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.145815 (E_RNA) where: Base-Base interactions energy: -246.504 where: short stacking energy: -111.747 Base-Backbone interact. energy: -0.661 local terms energy: -126.980857 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -23.660 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -36.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -316.014349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.014349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.014349 (E_RNA) where: Base-Base interactions energy: -216.409 where: short stacking energy: -90.466 Base-Backbone interact. energy: -0.276 local terms energy: -99.328815 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -15.130 flat angles C4'-P-C4' energy: -24.774 flat angles P-C4'-P energy: -11.013 tors. eta vs tors. theta energy: -27.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -320.314333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.314333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.314333 (E_RNA) where: Base-Base interactions energy: -214.785 where: short stacking energy: -81.215 Base-Backbone interact. energy: -0.262 local terms energy: -105.266594 where: bonds (distance) C4'-P energy: -21.070 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -21.986 flat angles P-C4'-P energy: -15.896 tors. eta vs tors. theta energy: -21.917 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: 8, replica: 1 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -125.317553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.317553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.317553 (E_RNA) where: Base-Base interactions energy: -54.198 where: short stacking energy: -37.356 Base-Backbone interact. energy: -0.392 local terms energy: -70.727979 where: bonds (distance) C4'-P energy: -18.183 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -13.958 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: 0.616 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: 9, replica: 2 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -111.285008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.285008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.285008 (E_RNA) where: Base-Base interactions energy: -41.118 where: short stacking energy: -24.591 Base-Backbone interact. energy: 1.490 local terms energy: -71.657127 where: bonds (distance) C4'-P energy: -18.719 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -15.292 flat angles P-C4'-P energy: -10.758 tors. eta vs tors. theta energy: 0.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -126.195576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.195576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.195576 (E_RNA) where: Base-Base interactions energy: -67.514 where: short stacking energy: -46.291 Base-Backbone interact. energy: -0.345 local terms energy: -58.336219 where: bonds (distance) C4'-P energy: -19.741 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -16.746 flat angles P-C4'-P energy: 0.579 tors. eta vs tors. theta energy: -4.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -402.114858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.114858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.114858 (E_RNA) where: Base-Base interactions energy: -274.712 where: short stacking energy: -124.728 Base-Backbone interact. energy: -0.011 local terms energy: -127.392229 where: bonds (distance) C4'-P energy: -23.745 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -25.049 flat angles P-C4'-P energy: -16.542 tors. eta vs tors. theta energy: -38.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -394.676074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.676074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.676074 (E_RNA) where: Base-Base interactions energy: -267.779 where: short stacking energy: -120.861 Base-Backbone interact. energy: -0.051 local terms energy: -126.846818 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -19.867 flat angles C4'-P-C4' energy: -25.408 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -39.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -374.839416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.839416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.839416 (E_RNA) where: Base-Base interactions energy: -259.678 where: short stacking energy: -116.285 Base-Backbone interact. energy: -0.050 local terms energy: -115.110897 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -20.730 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -34.447 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: 9 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -372.644340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.644340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.644340 (E_RNA) where: Base-Base interactions energy: -248.564 where: short stacking energy: -114.067 Base-Backbone interact. energy: -0.569 local terms energy: -123.511750 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -24.594 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -33.222 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: 5 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -342.283787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.283787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.283787 (E_RNA) where: Base-Base interactions energy: -228.336 where: short stacking energy: -96.859 Base-Backbone interact. energy: -0.221 local terms energy: -113.727273 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -16.084 tors. eta vs tors. theta energy: -28.894 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: 6, replica: 3 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -350.211327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.211327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.211327 (E_RNA) where: Base-Base interactions energy: -238.176 where: short stacking energy: -111.758 Base-Backbone interact. energy: -0.299 local terms energy: -111.735845 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -25.229 flat angles P-C4'-P energy: -9.838 tors. eta vs tors. theta energy: -32.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -319.144786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.144786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.144786 (E_RNA) where: Base-Base interactions energy: -214.645 where: short stacking energy: -89.576 Base-Backbone interact. energy: -0.658 local terms energy: -103.842177 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -18.970 flat angles C4'-P-C4' energy: -15.537 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -28.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -107.348644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.348644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.348644 (E_RNA) where: Base-Base interactions energy: -38.157 where: short stacking energy: -34.603 Base-Backbone interact. energy: 0.177 local terms energy: -69.368387 where: bonds (distance) C4'-P energy: -17.042 bonds (distance) P-C4' energy: -21.591 flat angles C4'-P-C4' energy: -16.090 flat angles P-C4'-P energy: -14.391 tors. eta vs tors. theta energy: -0.254 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: 4 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -111.761153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.761153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.761153 (E_RNA) where: Base-Base interactions energy: -44.572 where: short stacking energy: -33.508 Base-Backbone interact. energy: -0.939 local terms energy: -66.249290 where: bonds (distance) C4'-P energy: -16.312 bonds (distance) P-C4' energy: -21.552 flat angles C4'-P-C4' energy: -22.513 flat angles P-C4'-P energy: -6.524 tors. eta vs tors. theta energy: 0.651 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: 2 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -113.931185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.931185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.931185 (E_RNA) where: Base-Base interactions energy: -50.573 where: short stacking energy: -32.916 Base-Backbone interact. energy: -1.405 local terms energy: -61.952642 where: bonds (distance) C4'-P energy: -16.898 bonds (distance) P-C4' energy: -16.588 flat angles C4'-P-C4' energy: -13.960 flat angles P-C4'-P energy: -13.555 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: 1, replica: 7 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -403.970928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.970928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.970928 (E_RNA) where: Base-Base interactions energy: -272.187 where: short stacking energy: -122.444 Base-Backbone interact. energy: -0.832 local terms energy: -130.951919 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -37.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -382.445190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.445190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.445190 (E_RNA) where: Base-Base interactions energy: -260.317 where: short stacking energy: -109.545 Base-Backbone interact. energy: 1.467 local terms energy: -123.595357 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -22.392 flat angles P-C4'-P energy: -16.984 tors. eta vs tors. theta energy: -33.872 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: 6 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -380.407140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.407140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.407140 (E_RNA) where: Base-Base interactions energy: -263.663 where: short stacking energy: -121.117 Base-Backbone interact. energy: -1.764 local terms energy: -114.980829 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -21.669 flat angles P-C4'-P energy: -14.208 tors. eta vs tors. theta energy: -37.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -339.035114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.035114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.035114 (E_RNA) where: Base-Base interactions energy: -230.943 where: short stacking energy: -90.642 Base-Backbone interact. energy: -0.459 local terms energy: -107.633727 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -21.535 flat angles P-C4'-P energy: -15.418 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: 5, replica: 9 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -357.090444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.090444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.090444 (E_RNA) where: Base-Base interactions energy: -249.234 where: short stacking energy: -114.262 Base-Backbone interact. energy: -0.003 local terms energy: -107.853401 where: bonds (distance) C4'-P energy: -15.300 bonds (distance) P-C4' energy: -18.469 flat angles C4'-P-C4' energy: -23.836 flat angles P-C4'-P energy: -18.242 tors. eta vs tors. theta energy: -32.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -320.025030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.025030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.025030 (E_RNA) where: Base-Base interactions energy: -221.740 where: short stacking energy: -92.414 Base-Backbone interact. energy: -0.751 local terms energy: -97.534058 where: bonds (distance) C4'-P energy: -14.423 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -20.578 flat angles P-C4'-P energy: -10.166 tors. eta vs tors. theta energy: -27.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -330.705521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.705521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.705521 (E_RNA) where: Base-Base interactions energy: -225.590 where: short stacking energy: -95.913 Base-Backbone interact. energy: -0.046 local terms energy: -105.069213 where: bonds (distance) C4'-P energy: -11.114 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -24.781 flat angles P-C4'-P energy: -13.283 tors. eta vs tors. theta energy: -33.252 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: 4 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -121.891066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.891066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.891066 (E_RNA) where: Base-Base interactions energy: -37.911 where: short stacking energy: -30.581 Base-Backbone interact. energy: -0.334 local terms energy: -83.645848 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -22.396 flat angles P-C4'-P energy: -8.732 tors. eta vs tors. theta energy: -3.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -111.397888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.397888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.397888 (E_RNA) where: Base-Base interactions energy: -35.445 where: short stacking energy: -35.445 Base-Backbone interact. energy: -0.180 local terms energy: -75.772554 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -16.629 flat angles C4'-P-C4' energy: -20.179 flat angles P-C4'-P energy: -12.212 tors. eta vs tors. theta energy: -2.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -110.930322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.930322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.930322 (E_RNA) where: Base-Base interactions energy: -37.037 where: short stacking energy: -34.231 Base-Backbone interact. energy: -0.454 local terms energy: -73.439441 where: bonds (distance) C4'-P energy: -18.332 bonds (distance) P-C4' energy: -17.421 flat angles C4'-P-C4' energy: -16.894 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -2.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -398.407608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.407608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.407608 (E_RNA) where: Base-Base interactions energy: -271.566 where: short stacking energy: -125.677 Base-Backbone interact. energy: 0.001 local terms energy: -126.842624 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -33.640 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: 10 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -380.737702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.737702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.737702 (E_RNA) where: Base-Base interactions energy: -257.168 where: short stacking energy: -119.341 Base-Backbone interact. energy: -0.029 local terms energy: -123.540011 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -17.586 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: 3, replica: 6 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -380.165559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.165559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.165559 (E_RNA) where: Base-Base interactions energy: -254.661 where: short stacking energy: -108.989 Base-Backbone interact. energy: -0.203 local terms energy: -125.302314 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -23.354 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -35.437 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: 430 Temperature: 1.050000 Total energy: -324.067653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.067653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.067653 (E_RNA) where: Base-Base interactions energy: -222.721 where: short stacking energy: -92.000 Base-Backbone interact. energy: -1.559 local terms energy: -99.788184 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -24.812 flat angles P-C4'-P energy: -12.449 tors. eta vs tors. theta energy: -21.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -372.509807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.509807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.509807 (E_RNA) where: Base-Base interactions energy: -246.681 where: short stacking energy: -113.479 Base-Backbone interact. energy: -0.001 local terms energy: -125.828380 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -21.928 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -38.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -326.547525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.547525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.547525 (E_RNA) where: Base-Base interactions energy: -221.474 where: short stacking energy: -96.249 Base-Backbone interact. energy: -1.456 local terms energy: -103.617127 where: bonds (distance) C4'-P energy: -20.424 bonds (distance) P-C4' energy: -19.461 flat angles C4'-P-C4' energy: -22.782 flat angles P-C4'-P energy: -11.930 tors. eta vs tors. theta energy: -29.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -347.192068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.192068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.192068 (E_RNA) where: Base-Base interactions energy: -239.757 where: short stacking energy: -106.435 Base-Backbone interact. energy: -0.112 local terms energy: -107.323223 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -21.803 flat angles P-C4'-P energy: -14.026 tors. eta vs tors. theta energy: -30.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -118.819759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.819759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.819759 (E_RNA) where: Base-Base interactions energy: -44.521 where: short stacking energy: -30.199 Base-Backbone interact. energy: -0.588 local terms energy: -73.710636 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -15.209 flat angles P-C4'-P energy: -11.210 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: 1 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -108.469704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.469704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.469704 (E_RNA) where: Base-Base interactions energy: -53.063 where: short stacking energy: -28.103 Base-Backbone interact. energy: -0.779 local terms energy: -54.627575 where: bonds (distance) C4'-P energy: -13.996 bonds (distance) P-C4' energy: -19.943 flat angles C4'-P-C4' energy: -18.313 flat angles P-C4'-P energy: -7.252 tors. eta vs tors. theta energy: 4.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -104.600697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.600697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.600697 (E_RNA) where: Base-Base interactions energy: -37.016 where: short stacking energy: -36.258 Base-Backbone interact. energy: -0.142 local terms energy: -67.443219 where: bonds (distance) C4'-P energy: -10.624 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -18.292 flat angles P-C4'-P energy: -8.859 tors. eta vs tors. theta energy: -8.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -385.688955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.688955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.688955 (E_RNA) where: Base-Base interactions energy: -260.048 where: short stacking energy: -114.690 Base-Backbone interact. energy: -0.551 local terms energy: -125.089153 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -20.906 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -37.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -391.182051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.182051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.182051 (E_RNA) where: Base-Base interactions energy: -259.281 where: short stacking energy: -115.584 Base-Backbone interact. energy: -0.823 local terms energy: -131.077412 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -24.446 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -40.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -378.822837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.822837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.822837 (E_RNA) where: Base-Base interactions energy: -268.301 where: short stacking energy: -116.470 Base-Backbone interact. energy: -0.036 local terms energy: -110.485211 where: bonds (distance) C4'-P energy: -17.098 bonds (distance) P-C4' energy: -16.503 flat angles C4'-P-C4' energy: -24.754 flat angles P-C4'-P energy: -15.549 tors. eta vs tors. theta energy: -36.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -365.433226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.433226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.433226 (E_RNA) where: Base-Base interactions energy: -248.681 where: short stacking energy: -104.659 Base-Backbone interact. energy: -0.021 local terms energy: -116.730754 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -23.625 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -32.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -326.430753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.430753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.430753 (E_RNA) where: Base-Base interactions energy: -220.052 where: short stacking energy: -93.809 Base-Backbone interact. energy: -0.252 local terms energy: -106.126456 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -26.698 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -20.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -347.481842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.481842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.481842 (E_RNA) where: Base-Base interactions energy: -234.799 where: short stacking energy: -100.493 Base-Backbone interact. energy: -0.013 local terms energy: -112.669424 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -22.243 flat angles C4'-P-C4' energy: -24.580 flat angles P-C4'-P energy: -13.970 tors. eta vs tors. theta energy: -27.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -313.193672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.193672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.193672 (E_RNA) where: Base-Base interactions energy: -211.708 where: short stacking energy: -86.815 Base-Backbone interact. energy: -0.004 local terms energy: -101.481837 where: bonds (distance) C4'-P energy: -19.534 bonds (distance) P-C4' energy: -18.866 flat angles C4'-P-C4' energy: -23.353 flat angles P-C4'-P energy: -11.923 tors. eta vs tors. theta energy: -27.806 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: 4 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -125.637167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.637167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.637167 (E_RNA) where: Base-Base interactions energy: -52.422 where: short stacking energy: -43.640 Base-Backbone interact. energy: -1.232 local terms energy: -71.983540 where: bonds (distance) C4'-P energy: -13.141 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -12.715 flat angles P-C4'-P energy: -15.266 tors. eta vs tors. theta energy: -3.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -109.777629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.777629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.777629 (E_RNA) where: Base-Base interactions energy: -45.592 where: short stacking energy: -34.042 Base-Backbone interact. energy: -0.292 local terms energy: -63.893075 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -10.481 flat angles P-C4'-P energy: -3.332 tors. eta vs tors. theta energy: -3.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -105.546374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.546374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.546374 (E_RNA) where: Base-Base interactions energy: -31.897 where: short stacking energy: -28.596 Base-Backbone interact. energy: -0.370 local terms energy: -73.279249 where: bonds (distance) C4'-P energy: -17.732 bonds (distance) P-C4' energy: -20.649 flat angles C4'-P-C4' energy: -14.478 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -1.745 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: 1, replica: 7 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -382.413451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.413451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.413451 (E_RNA) where: Base-Base interactions energy: -265.900 where: short stacking energy: -118.063 Base-Backbone interact. energy: -0.006 local terms energy: -116.507611 where: bonds (distance) C4'-P energy: -18.781 bonds (distance) P-C4' energy: -20.744 flat angles C4'-P-C4' energy: -26.637 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -34.035 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: 2, replica: 6 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -385.670726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.670726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.670726 (E_RNA) where: Base-Base interactions energy: -262.363 where: short stacking energy: -117.069 Base-Backbone interact. energy: -0.091 local terms energy: -123.216727 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -30.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -370.447762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.447762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.447762 (E_RNA) where: Base-Base interactions energy: -245.776 where: short stacking energy: -114.206 Base-Backbone interact. energy: -0.316 local terms energy: -124.356333 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -24.061 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -35.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -379.704796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.704796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.704796 (E_RNA) where: Base-Base interactions energy: -254.984 where: short stacking energy: -114.825 Base-Backbone interact. energy: -0.337 local terms energy: -124.383713 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -22.393 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: -37.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -364.461706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.461706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.461706 (E_RNA) where: Base-Base interactions energy: -250.583 where: short stacking energy: -109.098 Base-Backbone interact. energy: -0.197 local terms energy: -113.681916 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -30.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -322.323439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.323439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.323439 (E_RNA) where: Base-Base interactions energy: -221.799 where: short stacking energy: -91.716 Base-Backbone interact. energy: -1.054 local terms energy: -99.471139 where: bonds (distance) C4'-P energy: -15.449 bonds (distance) P-C4' energy: -18.717 flat angles C4'-P-C4' energy: -24.070 flat angles P-C4'-P energy: -14.694 tors. eta vs tors. theta energy: -26.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -315.412744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.412744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.412744 (E_RNA) where: Base-Base interactions energy: -209.283 where: short stacking energy: -87.874 Base-Backbone interact. energy: -0.257 local terms energy: -105.873634 where: bonds (distance) C4'-P energy: -15.909 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -24.586 flat angles P-C4'-P energy: -10.227 tors. eta vs tors. theta energy: -29.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -116.145418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.145418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.145418 (E_RNA) where: Base-Base interactions energy: -46.200 where: short stacking energy: -33.923 Base-Backbone interact. energy: -0.299 local terms energy: -69.645957 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -21.104 flat angles C4'-P-C4' energy: -15.816 flat angles P-C4'-P energy: -8.553 tors. eta vs tors. theta energy: -3.850 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: 9, replica: 2 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -108.491371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.491371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.491371 (E_RNA) where: Base-Base interactions energy: -41.970 where: short stacking energy: -41.684 Base-Backbone interact. energy: -0.260 local terms energy: -66.261532 where: bonds (distance) C4'-P energy: -18.091 bonds (distance) P-C4' energy: -18.708 flat angles C4'-P-C4' energy: -21.929 flat angles P-C4'-P energy: -6.930 tors. eta vs tors. theta energy: -0.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -104.184436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.184436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.184436 (E_RNA) where: Base-Base interactions energy: -35.500 where: short stacking energy: -20.815 Base-Backbone interact. energy: -0.485 local terms energy: -68.200081 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -15.066 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -8.389 tors. eta vs tors. theta energy: 1.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -396.154003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.154003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.154003 (E_RNA) where: Base-Base interactions energy: -268.053 where: short stacking energy: -122.198 Base-Backbone interact. energy: -0.000 local terms energy: -128.100181 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -24.548 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: -38.664 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: 433 Temperature: 0.950000 Total energy: -382.629189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.629189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.629189 (E_RNA) where: Base-Base interactions energy: -264.937 where: short stacking energy: -117.229 Base-Backbone interact. energy: -0.002 local terms energy: -117.690319 where: bonds (distance) C4'-P energy: -21.766 bonds (distance) P-C4' energy: -20.276 flat angles C4'-P-C4' energy: -22.190 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -36.786 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: 3, replica: 9 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -372.979290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.979290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.979290 (E_RNA) where: Base-Base interactions energy: -259.267 where: short stacking energy: -116.226 Base-Backbone interact. energy: -0.911 local terms energy: -112.800833 where: bonds (distance) C4'-P energy: -20.129 bonds (distance) P-C4' energy: -15.210 flat angles C4'-P-C4' energy: -25.708 flat angles P-C4'-P energy: -15.173 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: 4, replica: 10 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -366.984349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.984349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.984349 (E_RNA) where: Base-Base interactions energy: -248.728 where: short stacking energy: -111.877 Base-Backbone interact. energy: -0.155 local terms energy: -118.101418 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -22.455 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -33.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -367.203675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.203675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.203675 (E_RNA) where: Base-Base interactions energy: -251.332 where: short stacking energy: -104.279 Base-Backbone interact. energy: -0.004 local terms energy: -115.867998 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -24.613 flat angles P-C4'-P energy: -13.436 tors. eta vs tors. theta energy: -35.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -322.684654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.684654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.684654 (E_RNA) where: Base-Base interactions energy: -226.906 where: short stacking energy: -101.200 Base-Backbone interact. energy: -1.685 local terms energy: -94.093800 where: bonds (distance) C4'-P energy: -13.252 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -22.540 flat angles P-C4'-P energy: -9.019 tors. eta vs tors. theta energy: -26.917 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: 7, replica: 5 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -312.424884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.424884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.424884 (E_RNA) where: Base-Base interactions energy: -211.940 where: short stacking energy: -91.541 Base-Backbone interact. energy: -0.187 local terms energy: -100.297797 where: bonds (distance) C4'-P energy: -20.462 bonds (distance) P-C4' energy: -20.372 flat angles C4'-P-C4' energy: -14.533 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: -28.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -117.873442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.873442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.873442 (E_RNA) where: Base-Base interactions energy: -45.614 where: short stacking energy: -30.925 Base-Backbone interact. energy: -1.282 local terms energy: -70.976813 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -18.998 flat angles C4'-P-C4' energy: -20.457 flat angles P-C4'-P energy: -9.543 tors. eta vs tors. theta energy: 3.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -103.372768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.372768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.372768 (E_RNA) where: Base-Base interactions energy: -31.247 where: short stacking energy: -29.105 Base-Backbone interact. energy: -0.471 local terms energy: -71.654939 where: bonds (distance) C4'-P energy: -21.678 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -17.456 flat angles P-C4'-P energy: -8.997 tors. eta vs tors. theta energy: -0.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -106.209449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.209449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.209449 (E_RNA) where: Base-Base interactions energy: -34.053 where: short stacking energy: -29.871 Base-Backbone interact. energy: -0.307 local terms energy: -71.848913 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -17.198 flat angles C4'-P-C4' energy: -17.986 flat angles P-C4'-P energy: -12.689 tors. eta vs tors. theta energy: 0.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -396.579484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.579484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.579484 (E_RNA) where: Base-Base interactions energy: -264.489 where: short stacking energy: -124.182 Base-Backbone interact. energy: -0.013 local terms energy: -132.077261 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -23.542 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -38.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -389.303309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.303309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.303309 (E_RNA) where: Base-Base interactions energy: -263.851 where: short stacking energy: -120.135 Base-Backbone interact. energy: -0.520 local terms energy: -124.931501 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -23.908 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -34.975 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: 10 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -376.661974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.661974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.661974 (E_RNA) where: Base-Base interactions energy: -259.118 where: short stacking energy: -110.511 Base-Backbone interact. energy: -0.005 local terms energy: -117.538636 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -20.608 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -32.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -372.839307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.839307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.839307 (E_RNA) where: Base-Base interactions energy: -255.044 where: short stacking energy: -111.057 Base-Backbone interact. energy: 0.083 local terms energy: -117.878378 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -17.158 flat angles C4'-P-C4' energy: -24.375 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -34.788 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: 434 Temperature: 1.100000 Total energy: -335.595606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.595606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.595606 (E_RNA) where: Base-Base interactions energy: -226.838 where: short stacking energy: -93.029 Base-Backbone interact. energy: -0.140 local terms energy: -108.617798 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -13.706 tors. eta vs tors. theta energy: -24.931 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: 6, replica: 3 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -349.566556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.566556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.566556 (E_RNA) where: Base-Base interactions energy: -241.409 where: short stacking energy: -114.111 Base-Backbone interact. energy: -0.439 local terms energy: -107.718401 where: bonds (distance) C4'-P energy: -18.932 bonds (distance) P-C4' energy: -17.313 flat angles C4'-P-C4' energy: -24.182 flat angles P-C4'-P energy: -12.014 tors. eta vs tors. theta energy: -35.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -293.350710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.350710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.350710 (E_RNA) where: Base-Base interactions energy: -192.721 where: short stacking energy: -72.960 Base-Backbone interact. energy: -0.743 local terms energy: -99.886694 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -21.270 flat angles C4'-P-C4' energy: -21.872 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -15.103 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: 4 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -128.238881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.238881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.238881 (E_RNA) where: Base-Base interactions energy: -54.078 where: short stacking energy: -53.529 Base-Backbone interact. energy: -0.096 local terms energy: -74.065564 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -14.488 flat angles C4'-P-C4' energy: -17.573 flat angles P-C4'-P energy: -12.264 tors. eta vs tors. theta energy: -7.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -123.958771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.958771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.958771 (E_RNA) where: Base-Base interactions energy: -46.860 where: short stacking energy: -47.160 Base-Backbone interact. energy: -0.125 local terms energy: -76.973154 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -16.940 flat angles P-C4'-P energy: -13.078 tors. eta vs tors. theta energy: -3.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -119.955281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.955281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.955281 (E_RNA) where: Base-Base interactions energy: -54.998 where: short stacking energy: -39.481 Base-Backbone interact. energy: -1.274 local terms energy: -63.683255 where: bonds (distance) C4'-P energy: -13.288 bonds (distance) P-C4' energy: -14.744 flat angles C4'-P-C4' energy: -20.705 flat angles P-C4'-P energy: -10.667 tors. eta vs tors. theta energy: -4.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -393.023334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.023334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.023334 (E_RNA) where: Base-Base interactions energy: -268.051 where: short stacking energy: -127.600 Base-Backbone interact. energy: -0.001 local terms energy: -124.971181 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -15.213 tors. eta vs tors. theta energy: -35.872 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: 2, replica: 6 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -380.011458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.011458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.011458 (E_RNA) where: Base-Base interactions energy: -260.748 where: short stacking energy: -120.282 Base-Backbone interact. energy: -0.158 local terms energy: -119.105053 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -23.069 flat angles C4'-P-C4' energy: -24.284 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -33.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -384.197861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.197861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.197861 (E_RNA) where: Base-Base interactions energy: -258.346 where: short stacking energy: -115.753 Base-Backbone interact. energy: -0.013 local terms energy: -125.838564 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -25.885 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -37.223 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: 4, replica: 8 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -340.056671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.056671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.056671 (E_RNA) where: Base-Base interactions energy: -227.520 where: short stacking energy: -104.946 Base-Backbone interact. energy: -0.112 local terms energy: -112.424982 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -22.907 flat angles P-C4'-P energy: -13.318 tors. eta vs tors. theta energy: -32.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -359.694025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.694025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.694025 (E_RNA) where: Base-Base interactions energy: -247.521 where: short stacking energy: -102.918 Base-Backbone interact. energy: -0.244 local terms energy: -111.928338 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -24.415 flat angles P-C4'-P energy: -10.676 tors. eta vs tors. theta energy: -32.841 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: 3 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -363.640422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.640422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.640422 (E_RNA) where: Base-Base interactions energy: -251.728 where: short stacking energy: -107.540 Base-Backbone interact. energy: -0.608 local terms energy: -111.304406 where: bonds (distance) C4'-P energy: -15.659 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -21.667 flat angles P-C4'-P energy: -14.636 tors. eta vs tors. theta energy: -35.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -317.082704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.082704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.082704 (E_RNA) where: Base-Base interactions energy: -216.368 where: short stacking energy: -87.305 Base-Backbone interact. energy: -0.039 local terms energy: -100.676464 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -19.511 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -22.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -121.782044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.782044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.782044 (E_RNA) where: Base-Base interactions energy: -46.186 where: short stacking energy: -33.586 Base-Backbone interact. energy: -2.535 local terms energy: -73.061813 where: bonds (distance) C4'-P energy: -17.957 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -14.167 flat angles P-C4'-P energy: -11.604 tors. eta vs tors. theta energy: -4.937 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: 2 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -106.416376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.416376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.416376 (E_RNA) where: Base-Base interactions energy: -27.140 where: short stacking energy: -27.140 Base-Backbone interact. energy: -0.521 local terms energy: -78.755916 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -20.231 flat angles C4'-P-C4' energy: -23.944 flat angles P-C4'-P energy: -7.635 tors. eta vs tors. theta energy: -3.565 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: 10, replica: 1 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -108.026577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.026577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.026577 (E_RNA) where: Base-Base interactions energy: -41.398 where: short stacking energy: -24.043 Base-Backbone interact. energy: -0.259 local terms energy: -66.369073 where: bonds (distance) C4'-P energy: -17.739 bonds (distance) P-C4' energy: -20.051 flat angles C4'-P-C4' energy: -24.270 flat angles P-C4'-P energy: -5.387 tors. eta vs tors. theta energy: 1.077 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: 1, replica: 6 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -384.054288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.054288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.054288 (E_RNA) where: Base-Base interactions energy: -258.282 where: short stacking energy: -105.845 Base-Backbone interact. energy: -0.607 local terms energy: -125.165199 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -24.760 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -36.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -387.678723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.678723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.678723 (E_RNA) where: Base-Base interactions energy: -265.616 where: short stacking energy: -116.800 Base-Backbone interact. energy: -0.121 local terms energy: -121.941587 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -24.352 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -30.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -369.767859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.767859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.767859 (E_RNA) where: Base-Base interactions energy: -262.584 where: short stacking energy: -116.516 Base-Backbone interact. energy: -0.669 local terms energy: -106.514367 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -12.318 flat angles C4'-P-C4' energy: -27.475 flat angles P-C4'-P energy: -13.981 tors. eta vs tors. theta energy: -31.049 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: 8 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -350.945195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.945195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.945195 (E_RNA) where: Base-Base interactions energy: -240.222 where: short stacking energy: -110.227 Base-Backbone interact. energy: -0.044 local terms energy: -110.679906 where: bonds (distance) C4'-P energy: -16.488 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -24.135 flat angles P-C4'-P energy: -13.749 tors. eta vs tors. theta energy: -33.793 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: 5, replica: 3 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -363.584588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.584588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.584588 (E_RNA) where: Base-Base interactions energy: -247.762 where: short stacking energy: -104.230 Base-Backbone interact. energy: -0.228 local terms energy: -115.594618 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -19.587 flat angles C4'-P-C4' energy: -25.304 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -31.876 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: 9 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -327.668839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.668839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.668839 (E_RNA) where: Base-Base interactions energy: -220.902 where: short stacking energy: -96.457 Base-Backbone interact. energy: 0.415 local terms energy: -107.182066 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -19.358 flat angles C4'-P-C4' energy: -26.743 flat angles P-C4'-P energy: -12.587 tors. eta vs tors. theta energy: -27.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -315.577420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.577420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.577420 (E_RNA) where: Base-Base interactions energy: -211.787 where: short stacking energy: -87.328 Base-Backbone interact. energy: 0.343 local terms energy: -104.132770 where: bonds (distance) C4'-P energy: -18.575 bonds (distance) P-C4' energy: -17.345 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -27.016 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: 8, replica: 4 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -157.977157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.977157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.977157 (E_RNA) where: Base-Base interactions energy: -90.304 where: short stacking energy: -44.890 Base-Backbone interact. energy: -0.900 local terms energy: -66.772815 where: bonds (distance) C4'-P energy: -19.190 bonds (distance) P-C4' energy: -20.491 flat angles C4'-P-C4' energy: -18.735 flat angles P-C4'-P energy: -1.480 tors. eta vs tors. theta energy: -6.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -115.901530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.901530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.901530 (E_RNA) where: Base-Base interactions energy: -41.210 where: short stacking energy: -37.674 Base-Backbone interact. energy: 0.030 local terms energy: -74.721960 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -19.228 flat angles P-C4'-P energy: -11.761 tors. eta vs tors. theta energy: -3.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -107.477904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.477904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.477904 (E_RNA) where: Base-Base interactions energy: -38.896 where: short stacking energy: -38.896 Base-Backbone interact. energy: -0.228 local terms energy: -68.353707 where: bonds (distance) C4'-P energy: -15.337 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -18.172 flat angles P-C4'-P energy: -10.834 tors. eta vs tors. theta energy: -2.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -399.775401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.775401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.775401 (E_RNA) where: Base-Base interactions energy: -267.327 where: short stacking energy: -124.204 Base-Backbone interact. energy: -0.023 local terms energy: -132.425353 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -26.395 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -38.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -372.654485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.654485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.654485 (E_RNA) where: Base-Base interactions energy: -248.984 where: short stacking energy: -111.979 Base-Backbone interact. energy: -0.334 local terms energy: -123.336009 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -19.694 flat angles C4'-P-C4' energy: -26.029 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -35.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -381.313519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.313519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.313519 (E_RNA) where: Base-Base interactions energy: -255.450 where: short stacking energy: -107.639 Base-Backbone interact. energy: -0.430 local terms energy: -125.433897 where: bonds (distance) C4'-P energy: -18.416 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -34.210 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: 4, replica: 3 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -381.667229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.667229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.667229 (E_RNA) where: Base-Base interactions energy: -266.919 where: short stacking energy: -117.097 Base-Backbone interact. energy: -0.110 local terms energy: -114.639107 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -18.888 flat angles C4'-P-C4' energy: -22.414 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -31.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -340.239398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.239398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.239398 (E_RNA) where: Base-Base interactions energy: -228.660 where: short stacking energy: -96.816 Base-Backbone interact. energy: -0.013 local terms energy: -111.566724 where: bonds (distance) C4'-P energy: -16.094 bonds (distance) P-C4' energy: -20.241 flat angles C4'-P-C4' energy: -24.102 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -32.586 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: 9 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -357.006405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.006405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.006405 (E_RNA) where: Base-Base interactions energy: -245.860 where: short stacking energy: -104.488 Base-Backbone interact. energy: -0.007 local terms energy: -111.139048 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -22.921 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -30.545 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: 7, replica: 5 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -303.290388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.290388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.290388 (E_RNA) where: Base-Base interactions energy: -205.422 where: short stacking energy: -85.584 Base-Backbone interact. energy: -0.314 local terms energy: -97.553774 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -14.839 flat angles C4'-P-C4' energy: -21.311 flat angles P-C4'-P energy: -14.819 tors. eta vs tors. theta energy: -26.788 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: 1 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -131.599095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.599095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.599095 (E_RNA) where: Base-Base interactions energy: -54.568 where: short stacking energy: -22.342 Base-Backbone interact. energy: -0.493 local terms energy: -76.538719 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -21.846 flat angles C4'-P-C4' energy: -17.303 flat angles P-C4'-P energy: -12.229 tors. eta vs tors. theta energy: -1.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -123.970851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.970851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.970851 (E_RNA) where: Base-Base interactions energy: -54.145 where: short stacking energy: -41.097 Base-Backbone interact. energy: -0.045 local terms energy: -69.780365 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -16.401 flat angles P-C4'-P energy: -8.499 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: 10, replica: 2 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -108.104108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.104108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.104108 (E_RNA) where: Base-Base interactions energy: -38.260 where: short stacking energy: -38.260 Base-Backbone interact. energy: -0.066 local terms energy: -69.778487 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -21.346 flat angles C4'-P-C4' energy: -20.617 flat angles P-C4'-P energy: -4.434 tors. eta vs tors. theta energy: -1.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -396.495785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.495785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.495785 (E_RNA) where: Base-Base interactions energy: -270.750 where: short stacking energy: -122.012 Base-Backbone interact. energy: 0.465 local terms energy: -126.211598 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -27.249 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -37.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -388.530068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.530068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.530068 (E_RNA) where: Base-Base interactions energy: -272.301 where: short stacking energy: -121.123 Base-Backbone interact. energy: -0.242 local terms energy: -115.986711 where: bonds (distance) C4'-P energy: -16.678 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -22.140 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -35.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -385.681900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.681900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.681900 (E_RNA) where: Base-Base interactions energy: -264.618 where: short stacking energy: -113.176 Base-Backbone interact. energy: -0.004 local terms energy: -121.059576 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -13.451 tors. eta vs tors. theta energy: -34.315 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: 4, replica: 7 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -379.964662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.964662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.964662 (E_RNA) where: Base-Base interactions energy: -255.170 where: short stacking energy: -115.426 Base-Backbone interact. energy: -0.003 local terms energy: -124.791928 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -26.952 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -35.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -355.282363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.282363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.282363 (E_RNA) where: Base-Base interactions energy: -245.463 where: short stacking energy: -112.171 Base-Backbone interact. energy: -0.003 local terms energy: -109.815842 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -15.091 flat angles C4'-P-C4' energy: -24.593 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -33.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -304.380130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.380130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.380130 (E_RNA) where: Base-Base interactions energy: -201.841 where: short stacking energy: -81.254 Base-Backbone interact. energy: -0.460 local terms energy: -102.078942 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -19.501 flat angles P-C4'-P energy: -11.177 tors. eta vs tors. theta energy: -25.666 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: 5 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -306.829177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.829177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.829177 (E_RNA) where: Base-Base interactions energy: -206.472 where: short stacking energy: -83.383 Base-Backbone interact. energy: -0.835 local terms energy: -99.521945 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -15.134 flat angles P-C4'-P energy: -13.552 tors. eta vs tors. theta energy: -23.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -140.645089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.645089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.645089 (E_RNA) where: Base-Base interactions energy: -63.429 where: short stacking energy: -54.006 Base-Backbone interact. energy: -0.177 local terms energy: -77.039690 where: bonds (distance) C4'-P energy: -17.519 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -23.154 flat angles P-C4'-P energy: -10.210 tors. eta vs tors. theta energy: -3.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -133.174813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.174813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.174813 (E_RNA) where: Base-Base interactions energy: -43.070 where: short stacking energy: -39.469 Base-Backbone interact. energy: -0.299 local terms energy: -89.805946 where: bonds (distance) C4'-P energy: -18.427 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -21.257 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -10.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -118.360491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.360491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.360491 (E_RNA) where: Base-Base interactions energy: -52.673 where: short stacking energy: -32.567 Base-Backbone interact. energy: -0.751 local terms energy: -64.936111 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -18.697 flat angles C4'-P-C4' energy: -24.589 flat angles P-C4'-P energy: 0.645 tors. eta vs tors. theta energy: -2.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -392.769796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.769796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.769796 (E_RNA) where: Base-Base interactions energy: -268.398 where: short stacking energy: -125.401 Base-Backbone interact. energy: -0.010 local terms energy: -124.361706 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -25.079 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -36.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -398.528322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.528322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.528322 (E_RNA) where: Base-Base interactions energy: -260.223 where: short stacking energy: -121.231 Base-Backbone interact. energy: -0.065 local terms energy: -138.240445 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -40.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -376.197174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.197174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.197174 (E_RNA) where: Base-Base interactions energy: -255.822 where: short stacking energy: -117.165 Base-Backbone interact. energy: -0.244 local terms energy: -120.131453 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -24.098 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -34.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -374.782973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.782973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.782973 (E_RNA) where: Base-Base interactions energy: -258.350 where: short stacking energy: -119.926 Base-Backbone interact. energy: -0.449 local terms energy: -115.983120 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -17.904 flat angles C4'-P-C4' energy: -25.476 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -37.949 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: 5, replica: 9 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -358.740260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.740260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.740260 (E_RNA) where: Base-Base interactions energy: -242.140 where: short stacking energy: -101.742 Base-Backbone interact. energy: -0.379 local terms energy: -116.221336 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -20.246 flat angles C4'-P-C4' energy: -20.213 flat angles P-C4'-P energy: -14.732 tors. eta vs tors. theta energy: -33.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -315.906030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.906030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.906030 (E_RNA) where: Base-Base interactions energy: -209.730 where: short stacking energy: -77.472 Base-Backbone interact. energy: -0.199 local terms energy: -105.976973 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -21.493 flat angles C4'-P-C4' energy: -25.951 flat angles P-C4'-P energy: -14.647 tors. eta vs tors. theta energy: -22.183 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: 7, replica: 5 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -315.140245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.140245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.140245 (E_RNA) where: Base-Base interactions energy: -202.639 where: short stacking energy: -91.968 Base-Backbone interact. energy: -0.505 local terms energy: -111.995810 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -8.911 tors. eta vs tors. theta energy: -28.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -121.065805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.065805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.065805 (E_RNA) where: Base-Base interactions energy: -51.529 where: short stacking energy: -46.931 Base-Backbone interact. energy: 0.873 local terms energy: -70.410366 where: bonds (distance) C4'-P energy: -18.206 bonds (distance) P-C4' energy: -18.057 flat angles C4'-P-C4' energy: -15.992 flat angles P-C4'-P energy: -14.590 tors. eta vs tors. theta energy: -3.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -119.860407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.860407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.860407 (E_RNA) where: Base-Base interactions energy: -53.012 where: short stacking energy: -25.240 Base-Backbone interact. energy: 0.305 local terms energy: -67.153162 where: bonds (distance) C4'-P energy: -18.389 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -21.049 flat angles P-C4'-P energy: -11.012 tors. eta vs tors. theta energy: 6.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -111.224742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.224742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.224742 (E_RNA) where: Base-Base interactions energy: -43.873 where: short stacking energy: -29.771 Base-Backbone interact. energy: -0.552 local terms energy: -66.799816 where: bonds (distance) C4'-P energy: -17.097 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -15.716 flat angles P-C4'-P energy: -7.135 tors. eta vs tors. theta energy: -1.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -400.782063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.782063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.782063 (E_RNA) where: Base-Base interactions energy: -272.947 where: short stacking energy: -128.619 Base-Backbone interact. energy: -0.048 local terms energy: -127.787565 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -26.362 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -39.302 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: 2, replica: 6 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -388.832174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.832174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.832174 (E_RNA) where: Base-Base interactions energy: -262.506 where: short stacking energy: -122.261 Base-Backbone interact. energy: -0.023 local terms energy: -126.303705 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -23.651 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -37.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -364.412807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.412807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.412807 (E_RNA) where: Base-Base interactions energy: -246.581 where: short stacking energy: -106.960 Base-Backbone interact. energy: -0.735 local terms energy: -117.097506 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -23.844 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -31.786 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: 7 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -377.284763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.284763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.284763 (E_RNA) where: Base-Base interactions energy: -253.312 where: short stacking energy: -113.507 Base-Backbone interact. energy: -0.240 local terms energy: -123.732924 where: bonds (distance) C4'-P energy: -22.217 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -25.764 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -33.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -376.124925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.124925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.124925 (E_RNA) where: Base-Base interactions energy: -259.601 where: short stacking energy: -112.611 Base-Backbone interact. energy: -0.001 local terms energy: -116.522770 where: bonds (distance) C4'-P energy: -15.577 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -25.769 flat angles P-C4'-P energy: -14.964 tors. eta vs tors. theta energy: -34.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -326.296037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.296037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.296037 (E_RNA) where: Base-Base interactions energy: -217.851 where: short stacking energy: -95.923 Base-Backbone interact. energy: -0.404 local terms energy: -108.041347 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -19.212 flat angles C4'-P-C4' energy: -22.440 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: -27.696 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: 5 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -312.731076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.731076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.731076 (E_RNA) where: Base-Base interactions energy: -211.873 where: short stacking energy: -94.867 Base-Backbone interact. energy: -0.009 local terms energy: -100.849253 where: bonds (distance) C4'-P energy: -17.518 bonds (distance) P-C4' energy: -15.513 flat angles C4'-P-C4' energy: -24.166 flat angles P-C4'-P energy: -15.367 tors. eta vs tors. theta energy: -28.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -129.914166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.914166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.914166 (E_RNA) where: Base-Base interactions energy: -56.410 where: short stacking energy: -52.999 Base-Backbone interact. energy: -0.240 local terms energy: -73.263486 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -15.853 flat angles C4'-P-C4' energy: -17.278 flat angles P-C4'-P energy: -12.991 tors. eta vs tors. theta energy: -3.829 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: 9, replica: 4 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -123.062437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.062437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.062437 (E_RNA) where: Base-Base interactions energy: -40.075 where: short stacking energy: -39.582 Base-Backbone interact. energy: -0.170 local terms energy: -82.818163 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -22.089 flat angles C4'-P-C4' energy: -17.499 flat angles P-C4'-P energy: -14.599 tors. eta vs tors. theta energy: -7.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -107.320414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.320414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.320414 (E_RNA) where: Base-Base interactions energy: -33.348 where: short stacking energy: -25.758 Base-Backbone interact. energy: -0.263 local terms energy: -73.708992 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -16.751 flat angles C4'-P-C4' energy: -18.139 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: -5.131 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: 10 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -397.857122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.857122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.857122 (E_RNA) where: Base-Base interactions energy: -266.591 where: short stacking energy: -120.812 Base-Backbone interact. energy: -0.059 local terms energy: -131.207945 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -25.932 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -35.846 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: 3 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -386.579612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.579612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.579612 (E_RNA) where: Base-Base interactions energy: -264.038 where: short stacking energy: -125.640 Base-Backbone interact. energy: -0.224 local terms energy: -122.317777 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: -36.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -375.956074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.956074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.956074 (E_RNA) where: Base-Base interactions energy: -261.521 where: short stacking energy: -117.785 Base-Backbone interact. energy: -0.342 local terms energy: -114.093203 where: bonds (distance) C4'-P energy: -18.108 bonds (distance) P-C4' energy: -20.295 flat angles C4'-P-C4' energy: -25.215 flat angles P-C4'-P energy: -15.566 tors. eta vs tors. theta energy: -34.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -372.474313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.474313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.474313 (E_RNA) where: Base-Base interactions energy: -257.272 where: short stacking energy: -116.445 Base-Backbone interact. energy: -0.487 local terms energy: -114.715278 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -20.518 flat angles C4'-P-C4' energy: -24.119 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -32.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -355.520378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.520378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.520378 (E_RNA) where: Base-Base interactions energy: -239.989 where: short stacking energy: -107.516 Base-Backbone interact. energy: -0.496 local terms energy: -115.035419 where: bonds (distance) C4'-P energy: -13.214 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -25.234 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -36.043 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: 5 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -323.079330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.079330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.079330 (E_RNA) where: Base-Base interactions energy: -220.077 where: short stacking energy: -90.419 Base-Backbone interact. energy: -0.208 local terms energy: -102.794563 where: bonds (distance) C4'-P energy: -16.075 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -23.544 flat angles P-C4'-P energy: -16.800 tors. eta vs tors. theta energy: -23.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -313.389989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.389989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.389989 (E_RNA) where: Base-Base interactions energy: -214.571 where: short stacking energy: -85.058 Base-Backbone interact. energy: 1.149 local terms energy: -99.968145 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -19.453 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -20.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -125.211842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.211842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.211842 (E_RNA) where: Base-Base interactions energy: -61.816 where: short stacking energy: -41.389 Base-Backbone interact. energy: -0.215 local terms energy: -63.180857 where: bonds (distance) C4'-P energy: -15.230 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -9.997 flat angles P-C4'-P energy: -15.105 tors. eta vs tors. theta energy: -1.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -121.318667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.318667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.318667 (E_RNA) where: Base-Base interactions energy: -40.829 where: short stacking energy: -30.745 Base-Backbone interact. energy: -0.383 local terms energy: -80.106984 where: bonds (distance) C4'-P energy: -15.021 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -14.906 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -5.863 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: 1 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -117.585131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.585131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.585131 (E_RNA) where: Base-Base interactions energy: -46.654 where: short stacking energy: -35.912 Base-Backbone interact. energy: 1.116 local terms energy: -72.046520 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -20.627 flat angles C4'-P-C4' energy: -22.115 flat angles P-C4'-P energy: -3.398 tors. eta vs tors. theta energy: -1.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -385.973384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.973384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.973384 (E_RNA) where: Base-Base interactions energy: -265.443 where: short stacking energy: -115.114 Base-Backbone interact. energy: -0.080 local terms energy: -120.450286 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -21.020 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -35.000 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: 10 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -377.653791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.653791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.653791 (E_RNA) where: Base-Base interactions energy: -252.569 where: short stacking energy: -111.593 Base-Backbone interact. energy: -0.554 local terms energy: -124.531363 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -24.970 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -35.902 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: 3, replica: 6 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -384.299795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.299795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.299795 (E_RNA) where: Base-Base interactions energy: -267.031 where: short stacking energy: -119.484 Base-Backbone interact. energy: -1.213 local terms energy: -116.056089 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -21.360 flat angles C4'-P-C4' energy: -18.144 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -36.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -367.768550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.768550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.768550 (E_RNA) where: Base-Base interactions energy: -236.985 where: short stacking energy: -105.308 Base-Backbone interact. energy: -0.179 local terms energy: -130.604128 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -36.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -358.230203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.230203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.230203 (E_RNA) where: Base-Base interactions energy: -239.190 where: short stacking energy: -108.830 Base-Backbone interact. energy: -0.082 local terms energy: -118.957702 where: bonds (distance) C4'-P energy: -17.507 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -21.866 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -38.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -312.592551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.592551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.592551 (E_RNA) where: Base-Base interactions energy: -211.337 where: short stacking energy: -98.589 Base-Backbone interact. energy: -0.102 local terms energy: -101.153397 where: bonds (distance) C4'-P energy: -17.155 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -18.763 flat angles P-C4'-P energy: -13.760 tors. eta vs tors. theta energy: -30.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -316.380798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.380798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.380798 (E_RNA) where: Base-Base interactions energy: -215.592 where: short stacking energy: -80.419 Base-Backbone interact. energy: -0.651 local terms energy: -100.137753 where: bonds (distance) C4'-P energy: -15.555 bonds (distance) P-C4' energy: -20.442 flat angles C4'-P-C4' energy: -24.209 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -22.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -109.164104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.164104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.164104 (E_RNA) where: Base-Base interactions energy: -32.071 where: short stacking energy: -29.317 Base-Backbone interact. energy: -0.346 local terms energy: -76.747656 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -22.933 flat angles C4'-P-C4' energy: -20.969 flat angles P-C4'-P energy: -9.679 tors. eta vs tors. theta energy: -1.311 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: 2 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -114.371677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.371677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.371677 (E_RNA) where: Base-Base interactions energy: -38.464 where: short stacking energy: -31.108 Base-Backbone interact. energy: 0.950 local terms energy: -76.857010 where: bonds (distance) C4'-P energy: -17.817 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -16.364 flat angles P-C4'-P energy: -15.386 tors. eta vs tors. theta energy: -6.267 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: 1 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -108.251046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.251046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.251046 (E_RNA) where: Base-Base interactions energy: -52.121 where: short stacking energy: -36.909 Base-Backbone interact. energy: -0.116 local terms energy: -56.013674 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -14.429 flat angles C4'-P-C4' energy: -12.214 flat angles P-C4'-P energy: -12.110 tors. eta vs tors. theta energy: 2.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -401.672448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.672448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.672448 (E_RNA) where: Base-Base interactions energy: -278.003 where: short stacking energy: -118.496 Base-Backbone interact. energy: -0.100 local terms energy: -123.569678 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -35.587 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: 443 Temperature: 0.950000 Total energy: -386.374001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.374001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.374001 (E_RNA) where: Base-Base interactions energy: -269.279 where: short stacking energy: -117.195 Base-Backbone interact. energy: -0.007 local terms energy: -117.088528 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -16.051 flat angles C4'-P-C4' energy: -27.910 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -31.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -379.635415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.635415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.635415 (E_RNA) where: Base-Base interactions energy: -256.509 where: short stacking energy: -116.528 Base-Backbone interact. energy: -0.009 local terms energy: -123.117273 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -24.143 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -35.780 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: 7 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -366.868044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.868044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.868044 (E_RNA) where: Base-Base interactions energy: -251.788 where: short stacking energy: -110.012 Base-Backbone interact. energy: -0.064 local terms energy: -115.016886 where: bonds (distance) C4'-P energy: -13.808 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -13.122 tors. eta vs tors. theta energy: -36.504 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: 5, replica: 9 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -366.533494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.533494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.533494 (E_RNA) where: Base-Base interactions energy: -259.079 where: short stacking energy: -117.377 Base-Backbone interact. energy: -0.214 local terms energy: -107.241213 where: bonds (distance) C4'-P energy: -15.258 bonds (distance) P-C4' energy: -16.891 flat angles C4'-P-C4' energy: -26.320 flat angles P-C4'-P energy: -13.498 tors. eta vs tors. theta energy: -35.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -318.688813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.688813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.688813 (E_RNA) where: Base-Base interactions energy: -223.705 where: short stacking energy: -87.144 Base-Backbone interact. energy: -0.742 local terms energy: -94.242415 where: bonds (distance) C4'-P energy: -18.476 bonds (distance) P-C4' energy: -14.275 flat angles C4'-P-C4' energy: -17.950 flat angles P-C4'-P energy: -14.737 tors. eta vs tors. theta energy: -28.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -302.631626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.631626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.631626 (E_RNA) where: Base-Base interactions energy: -196.436 where: short stacking energy: -83.136 Base-Backbone interact. energy: 0.414 local terms energy: -106.608678 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -23.726 flat angles P-C4'-P energy: -15.763 tors. eta vs tors. theta energy: -21.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -121.082709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.082709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.082709 (E_RNA) where: Base-Base interactions energy: -52.625 where: short stacking energy: -44.849 Base-Backbone interact. energy: -0.883 local terms energy: -67.574720 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -8.902 flat angles C4'-P-C4' energy: -23.428 flat angles P-C4'-P energy: -10.489 tors. eta vs tors. theta energy: -2.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -120.556641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.556641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.556641 (E_RNA) where: Base-Base interactions energy: -49.935 where: short stacking energy: -26.599 Base-Backbone interact. energy: -0.814 local terms energy: -69.807588 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -16.455 flat angles C4'-P-C4' energy: -18.303 flat angles P-C4'-P energy: -7.242 tors. eta vs tors. theta energy: -5.130 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: 10, replica: 1 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -120.867426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.867426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.867426 (E_RNA) where: Base-Base interactions energy: -51.440 where: short stacking energy: -37.869 Base-Backbone interact. energy: -0.553 local terms energy: -68.874037 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -17.765 flat angles C4'-P-C4' energy: -17.970 flat angles P-C4'-P energy: -8.952 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: 1, replica: 3 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -389.850925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.850925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.850925 (E_RNA) where: Base-Base interactions energy: -260.926 where: short stacking energy: -112.799 Base-Backbone interact. energy: 0.020 local terms energy: -128.944750 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -35.399 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: 444 Temperature: 0.950000 Total energy: -390.078510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.078510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.078510 (E_RNA) where: Base-Base interactions energy: -257.410 where: short stacking energy: -114.237 Base-Backbone interact. energy: -0.165 local terms energy: -132.503782 where: bonds (distance) C4'-P energy: -22.225 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -35.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -375.554354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.554354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.554354 (E_RNA) where: Base-Base interactions energy: -255.036 where: short stacking energy: -106.114 Base-Backbone interact. energy: -1.159 local terms energy: -119.359566 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -22.463 flat angles C4'-P-C4' energy: -22.915 flat angles P-C4'-P energy: -18.956 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: 4, replica: 7 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -376.528481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.528481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.528481 (E_RNA) where: Base-Base interactions energy: -252.952 where: short stacking energy: -111.459 Base-Backbone interact. energy: -0.019 local terms energy: -123.558048 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -25.386 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -36.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -362.193387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.193387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.193387 (E_RNA) where: Base-Base interactions energy: -240.302 where: short stacking energy: -111.511 Base-Backbone interact. energy: -0.474 local terms energy: -121.418083 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -23.734 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -36.779 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: 6, replica: 8 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -330.773536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.773536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.773536 (E_RNA) where: Base-Base interactions energy: -235.968 where: short stacking energy: -88.351 Base-Backbone interact. energy: -0.237 local terms energy: -94.568726 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -15.977 flat angles C4'-P-C4' energy: -19.896 flat angles P-C4'-P energy: -13.332 tors. eta vs tors. theta energy: -24.758 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: 7, replica: 5 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -314.506156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.506156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.506156 (E_RNA) where: Base-Base interactions energy: -214.499 where: short stacking energy: -95.472 Base-Backbone interact. energy: -0.607 local terms energy: -99.400335 where: bonds (distance) C4'-P energy: -16.625 bonds (distance) P-C4' energy: -15.703 flat angles C4'-P-C4' energy: -26.830 flat angles P-C4'-P energy: -12.575 tors. eta vs tors. theta energy: -27.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -122.171839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.171839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.171839 (E_RNA) where: Base-Base interactions energy: -41.488 where: short stacking energy: -37.278 Base-Backbone interact. energy: -0.185 local terms energy: -80.499092 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -19.632 flat angles C4'-P-C4' energy: -21.021 flat angles P-C4'-P energy: -12.139 tors. eta vs tors. theta energy: -8.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -114.070120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.070120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.070120 (E_RNA) where: Base-Base interactions energy: -46.411 where: short stacking energy: -23.123 Base-Backbone interact. energy: -1.576 local terms energy: -66.083219 where: bonds (distance) C4'-P energy: -17.487 bonds (distance) P-C4' energy: -20.898 flat angles C4'-P-C4' energy: -16.081 flat angles P-C4'-P energy: -8.917 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: 4 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -102.472797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.472797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.472797 (E_RNA) where: Base-Base interactions energy: -37.724 where: short stacking energy: -36.484 Base-Backbone interact. energy: 0.277 local terms energy: -65.025504 where: bonds (distance) C4'-P energy: -19.918 bonds (distance) P-C4' energy: -19.378 flat angles C4'-P-C4' energy: -14.723 flat angles P-C4'-P energy: -12.930 tors. eta vs tors. theta energy: 1.923 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: 3 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -394.519213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.519213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.519213 (E_RNA) where: Base-Base interactions energy: -263.375 where: short stacking energy: -122.471 Base-Backbone interact. energy: -0.426 local terms energy: -130.717762 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -24.758 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -38.609 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: 2, replica: 10 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -383.470890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.470890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.470890 (E_RNA) where: Base-Base interactions energy: -258.652 where: short stacking energy: -112.460 Base-Backbone interact. energy: 0.184 local terms energy: -125.002644 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -26.339 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -31.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -381.555132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.555132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.555132 (E_RNA) where: Base-Base interactions energy: -262.962 where: short stacking energy: -122.555 Base-Backbone interact. energy: -0.093 local terms energy: -118.499415 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -16.267 flat angles C4'-P-C4' energy: -25.362 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -34.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -366.307601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.307601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.307601 (E_RNA) where: Base-Base interactions energy: -252.152 where: short stacking energy: -111.857 Base-Backbone interact. energy: -1.730 local terms energy: -112.425746 where: bonds (distance) C4'-P energy: -15.292 bonds (distance) P-C4' energy: -20.670 flat angles C4'-P-C4' energy: -22.723 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -36.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -358.653155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.653155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.653155 (E_RNA) where: Base-Base interactions energy: -242.246 where: short stacking energy: -105.609 Base-Backbone interact. energy: -0.070 local terms energy: -116.336846 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -23.695 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -31.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -315.407650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.407650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.407650 (E_RNA) where: Base-Base interactions energy: -214.787 where: short stacking energy: -86.299 Base-Backbone interact. energy: -0.138 local terms energy: -100.482092 where: bonds (distance) C4'-P energy: -13.347 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -21.357 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -22.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -319.210968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.210968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.210968 (E_RNA) where: Base-Base interactions energy: -215.625 where: short stacking energy: -81.156 Base-Backbone interact. energy: -0.209 local terms energy: -103.376995 where: bonds (distance) C4'-P energy: -19.752 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -21.138 flat angles P-C4'-P energy: -12.027 tors. eta vs tors. theta energy: -25.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -124.656677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.656677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.656677 (E_RNA) where: Base-Base interactions energy: -50.533 where: short stacking energy: -48.074 Base-Backbone interact. energy: -0.026 local terms energy: -74.097291 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -18.726 flat angles C4'-P-C4' energy: -17.567 flat angles P-C4'-P energy: -12.429 tors. eta vs tors. theta energy: -7.127 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: 2 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -112.837026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.837026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.837026 (E_RNA) where: Base-Base interactions energy: -41.859 where: short stacking energy: -35.966 Base-Backbone interact. energy: -2.137 local terms energy: -68.840411 where: bonds (distance) C4'-P energy: -20.817 bonds (distance) P-C4' energy: -18.031 flat angles C4'-P-C4' energy: -17.912 flat angles P-C4'-P energy: -15.547 tors. eta vs tors. theta energy: 3.466 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: 4 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -110.103686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.103686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.103686 (E_RNA) where: Base-Base interactions energy: -44.669 where: short stacking energy: -24.872 Base-Backbone interact. energy: -1.705 local terms energy: -63.729720 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -20.568 flat angles C4'-P-C4' energy: -13.482 flat angles P-C4'-P energy: -10.968 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: 10 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -394.227512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.227512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.227512 (E_RNA) where: Base-Base interactions energy: -267.651 where: short stacking energy: -119.806 Base-Backbone interact. energy: -1.386 local terms energy: -125.190255 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -24.397 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -37.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -387.178124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.178124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.178124 (E_RNA) where: Base-Base interactions energy: -260.422 where: short stacking energy: -115.340 Base-Backbone interact. energy: -0.404 local terms energy: -126.352523 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -24.332 flat angles P-C4'-P energy: -13.136 tors. eta vs tors. theta energy: -37.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -372.430344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.430344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.430344 (E_RNA) where: Base-Base interactions energy: -254.358 where: short stacking energy: -114.984 Base-Backbone interact. energy: -0.004 local terms energy: -118.069035 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -14.270 tors. eta vs tors. theta energy: -33.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -371.955795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.955795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.955795 (E_RNA) where: Base-Base interactions energy: -251.370 where: short stacking energy: -115.379 Base-Backbone interact. energy: -0.573 local terms energy: -120.012739 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -34.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -331.632320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.632320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.632320 (E_RNA) where: Base-Base interactions energy: -224.151 where: short stacking energy: -80.991 Base-Backbone interact. energy: -0.723 local terms energy: -106.758045 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -25.901 flat angles P-C4'-P energy: -9.917 tors. eta vs tors. theta energy: -22.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -351.431431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.431431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.431431 (E_RNA) where: Base-Base interactions energy: -238.542 where: short stacking energy: -105.126 Base-Backbone interact. energy: -0.051 local terms energy: -112.838074 where: bonds (distance) C4'-P energy: -18.312 bonds (distance) P-C4' energy: -18.540 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -14.788 tors. eta vs tors. theta energy: -35.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -322.953782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.953782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.953782 (E_RNA) where: Base-Base interactions energy: -223.012 where: short stacking energy: -99.166 Base-Backbone interact. energy: 1.917 local terms energy: -101.858605 where: bonds (distance) C4'-P energy: -16.579 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -20.616 flat angles P-C4'-P energy: -14.383 tors. eta vs tors. theta energy: -29.490 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: 8, replica: 1 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -137.269851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.269851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.269851 (E_RNA) where: Base-Base interactions energy: -67.996 where: short stacking energy: -32.467 Base-Backbone interact. energy: -0.838 local terms energy: -68.436114 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -19.156 flat angles C4'-P-C4' energy: -19.771 flat angles P-C4'-P energy: -6.023 tors. eta vs tors. theta energy: -0.005 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: 9, replica: 4 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -112.326664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.326664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.326664 (E_RNA) where: Base-Base interactions energy: -43.499 where: short stacking energy: -34.969 Base-Backbone interact. energy: 0.687 local terms energy: -69.514431 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -15.449 flat angles C4'-P-C4' energy: -17.082 flat angles P-C4'-P energy: -12.200 tors. eta vs tors. theta energy: -3.518 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: 10, replica: 2 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -105.352506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.352506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.352506 (E_RNA) where: Base-Base interactions energy: -43.025 where: short stacking energy: -34.414 Base-Backbone interact. energy: -0.184 local terms energy: -62.143383 where: bonds (distance) C4'-P energy: -8.437 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -17.881 flat angles P-C4'-P energy: -13.992 tors. eta vs tors. theta energy: -2.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -389.226109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.226109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.226109 (E_RNA) where: Base-Base interactions energy: -262.645 where: short stacking energy: -119.497 Base-Backbone interact. energy: -0.169 local terms energy: -126.411993 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -26.148 flat angles P-C4'-P energy: -15.397 tors. eta vs tors. theta energy: -37.244 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: 2, replica: 7 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -387.010540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.010540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.010540 (E_RNA) where: Base-Base interactions energy: -257.618 where: short stacking energy: -113.363 Base-Backbone interact. energy: -0.225 local terms energy: -129.167989 where: bonds (distance) C4'-P energy: -25.823 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: -37.741 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: 3 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -378.338350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.338350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.338350 (E_RNA) where: Base-Base interactions energy: -251.649 where: short stacking energy: -125.995 Base-Backbone interact. energy: -0.000 local terms energy: -126.689578 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -36.762 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: 4, replica: 6 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -385.138410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.138410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.138410 (E_RNA) where: Base-Base interactions energy: -254.220 where: short stacking energy: -116.289 Base-Backbone interact. energy: -0.001 local terms energy: -130.917827 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -22.322 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -38.330 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: 8 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -341.681718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.681718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.681718 (E_RNA) where: Base-Base interactions energy: -226.310 where: short stacking energy: -86.897 Base-Backbone interact. energy: -0.509 local terms energy: -114.862419 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -26.627 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -26.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -351.318707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.318707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.318707 (E_RNA) where: Base-Base interactions energy: -231.722 where: short stacking energy: -98.600 Base-Backbone interact. energy: -0.031 local terms energy: -119.566309 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -24.644 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -28.949 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: 447 Temperature: 1.200000 Total energy: -319.135427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.135427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.135427 (E_RNA) where: Base-Base interactions energy: -211.352 where: short stacking energy: -88.479 Base-Backbone interact. energy: -0.153 local terms energy: -107.630610 where: bonds (distance) C4'-P energy: -19.580 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -22.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -130.092972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.092972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.092972 (E_RNA) where: Base-Base interactions energy: -46.489 where: short stacking energy: -46.456 Base-Backbone interact. energy: -1.325 local terms energy: -82.278912 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -19.874 flat angles C4'-P-C4' energy: -23.322 flat angles P-C4'-P energy: -9.948 tors. eta vs tors. theta energy: -9.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -124.037214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.037214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.037214 (E_RNA) where: Base-Base interactions energy: -46.573 where: short stacking energy: -39.508 Base-Backbone interact. energy: -0.151 local terms energy: -77.312705 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -17.086 flat angles P-C4'-P energy: -15.456 tors. eta vs tors. theta energy: -5.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -108.216022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.216022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.216022 (E_RNA) where: Base-Base interactions energy: -41.797 where: short stacking energy: -41.797 Base-Backbone interact. energy: -0.200 local terms energy: -66.219041 where: bonds (distance) C4'-P energy: -17.888 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -14.549 flat angles P-C4'-P energy: -9.937 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: 1, replica: 10 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -392.585247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.585247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.585247 (E_RNA) where: Base-Base interactions energy: -271.896 where: short stacking energy: -122.935 Base-Backbone interact. energy: -0.517 local terms energy: -120.172390 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -22.387 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -37.636 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: 7 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -384.369746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.369746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.369746 (E_RNA) where: Base-Base interactions energy: -256.060 where: short stacking energy: -112.493 Base-Backbone interact. energy: -0.317 local terms energy: -127.993082 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -37.612 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: 3 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -373.901354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.901354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.901354 (E_RNA) where: Base-Base interactions energy: -255.686 where: short stacking energy: -118.677 Base-Backbone interact. energy: -0.002 local terms energy: -118.213060 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -25.663 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -32.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -368.031424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.031424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.031424 (E_RNA) where: Base-Base interactions energy: -248.816 where: short stacking energy: -103.480 Base-Backbone interact. energy: -0.081 local terms energy: -119.134813 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -24.682 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -31.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -369.764436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.764436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.764436 (E_RNA) where: Base-Base interactions energy: -250.567 where: short stacking energy: -106.312 Base-Backbone interact. energy: -0.317 local terms energy: -118.881023 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -18.807 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -31.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -327.873268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.873268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.873268 (E_RNA) where: Base-Base interactions energy: -230.359 where: short stacking energy: -98.972 Base-Backbone interact. energy: 0.257 local terms energy: -97.771660 where: bonds (distance) C4'-P energy: -17.052 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -25.514 flat angles P-C4'-P energy: -11.541 tors. eta vs tors. theta energy: -26.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -310.176936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.176936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.176936 (E_RNA) where: Base-Base interactions energy: -225.685 where: short stacking energy: -84.206 Base-Backbone interact. energy: -1.886 local terms energy: -82.605601 where: bonds (distance) C4'-P energy: -6.921 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -18.287 flat angles P-C4'-P energy: -9.027 tors. eta vs tors. theta energy: -25.022 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: 4 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -124.232246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.232246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.232246 (E_RNA) where: Base-Base interactions energy: -54.126 where: short stacking energy: -38.384 Base-Backbone interact. energy: -0.563 local terms energy: -69.543905 where: bonds (distance) C4'-P energy: -17.167 bonds (distance) P-C4' energy: -18.854 flat angles C4'-P-C4' energy: -17.161 flat angles P-C4'-P energy: -12.698 tors. eta vs tors. theta energy: -3.665 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: 9, replica: 2 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -122.674520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.674520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.674520 (E_RNA) where: Base-Base interactions energy: -52.137 where: short stacking energy: -52.137 Base-Backbone interact. energy: -0.029 local terms energy: -70.508377 where: bonds (distance) C4'-P energy: -17.586 bonds (distance) P-C4' energy: -21.695 flat angles C4'-P-C4' energy: -13.298 flat angles P-C4'-P energy: -10.380 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: 10, replica: 1 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -106.554094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.554094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.554094 (E_RNA) where: Base-Base interactions energy: -41.344 where: short stacking energy: -38.878 Base-Backbone interact. energy: -0.840 local terms energy: -64.370230 where: bonds (distance) C4'-P energy: -13.147 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -10.457 flat angles P-C4'-P energy: -9.044 tors. eta vs tors. theta energy: -4.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -397.284897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.284897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.284897 (E_RNA) where: Base-Base interactions energy: -266.295 where: short stacking energy: -124.027 Base-Backbone interact. energy: -0.000 local terms energy: -130.989139 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -38.700 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: 2, replica: 3 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -388.211509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.211509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.211509 (E_RNA) where: Base-Base interactions energy: -260.200 where: short stacking energy: -117.070 Base-Backbone interact. energy: 0.064 local terms energy: -128.074955 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -26.601 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -36.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -377.982365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.982365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.982365 (E_RNA) where: Base-Base interactions energy: -250.787 where: short stacking energy: -112.812 Base-Backbone interact. energy: 0.575 local terms energy: -127.769787 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -37.157 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: 4, replica: 9 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -376.364371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.364371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.364371 (E_RNA) where: Base-Base interactions energy: -256.066 where: short stacking energy: -114.166 Base-Backbone interact. energy: -0.182 local terms energy: -120.116695 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -23.684 flat angles C4'-P-C4' energy: -25.166 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -33.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -369.589204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.589204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.589204 (E_RNA) where: Base-Base interactions energy: -258.304 where: short stacking energy: -123.138 Base-Backbone interact. energy: -0.791 local terms energy: -110.494280 where: bonds (distance) C4'-P energy: -17.254 bonds (distance) P-C4' energy: -17.950 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -11.891 tors. eta vs tors. theta energy: -37.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -316.629465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.629465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.629465 (E_RNA) where: Base-Base interactions energy: -209.995 where: short stacking energy: -92.399 Base-Backbone interact. energy: -0.237 local terms energy: -106.397910 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -18.620 flat angles C4'-P-C4' energy: -23.890 flat angles P-C4'-P energy: -12.280 tors. eta vs tors. theta energy: -25.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -320.090061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.090061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.090061 (E_RNA) where: Base-Base interactions energy: -219.584 where: short stacking energy: -97.148 Base-Backbone interact. energy: 0.811 local terms energy: -101.317101 where: bonds (distance) C4'-P energy: -14.663 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -18.187 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -27.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -124.719525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.719525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.719525 (E_RNA) where: Base-Base interactions energy: -49.662 where: short stacking energy: -44.491 Base-Backbone interact. energy: -0.227 local terms energy: -74.830293 where: bonds (distance) C4'-P energy: -19.007 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -16.993 flat angles P-C4'-P energy: -9.753 tors. eta vs tors. theta energy: -6.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -112.003131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.003131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.003131 (E_RNA) where: Base-Base interactions energy: -42.794 where: short stacking energy: -35.815 Base-Backbone interact. energy: -0.137 local terms energy: -69.072440 where: bonds (distance) C4'-P energy: -15.272 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -20.989 flat angles P-C4'-P energy: -11.311 tors. eta vs tors. theta energy: -0.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -115.236889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.236889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.236889 (E_RNA) where: Base-Base interactions energy: -47.557 where: short stacking energy: -34.987 Base-Backbone interact. energy: 0.776 local terms energy: -68.455866 where: bonds (distance) C4'-P energy: -20.975 bonds (distance) P-C4' energy: -20.013 flat angles C4'-P-C4' energy: -15.771 flat angles P-C4'-P energy: -8.926 tors. eta vs tors. theta energy: -2.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -395.087938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.087938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.087938 (E_RNA) where: Base-Base interactions energy: -275.591 where: short stacking energy: -127.448 Base-Backbone interact. energy: -0.002 local terms energy: -119.494868 where: bonds (distance) C4'-P energy: -19.286 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -24.461 flat angles P-C4'-P energy: -15.415 tors. eta vs tors. theta energy: -36.399 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: 3 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -380.624943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.624943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.624943 (E_RNA) where: Base-Base interactions energy: -258.258 where: short stacking energy: -113.341 Base-Backbone interact. energy: -0.128 local terms energy: -122.239552 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -22.224 flat angles C4'-P-C4' energy: -23.678 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -34.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -374.014221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.014221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.014221 (E_RNA) where: Base-Base interactions energy: -250.539 where: short stacking energy: -106.870 Base-Backbone interact. energy: -0.038 local terms energy: -123.437581 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -23.167 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: -35.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -371.631124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.631124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.631124 (E_RNA) where: Base-Base interactions energy: -251.973 where: short stacking energy: -112.436 Base-Backbone interact. energy: -0.713 local terms energy: -118.945434 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -32.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -356.817128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.817128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.817128 (E_RNA) where: Base-Base interactions energy: -256.355 where: short stacking energy: -112.117 Base-Backbone interact. energy: -0.011 local terms energy: -100.451035 where: bonds (distance) C4'-P energy: -13.001 bonds (distance) P-C4' energy: -17.224 flat angles C4'-P-C4' energy: -21.284 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -30.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -326.227278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.227278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.227278 (E_RNA) where: Base-Base interactions energy: -212.451 where: short stacking energy: -87.967 Base-Backbone interact. energy: -0.244 local terms energy: -113.531782 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -25.558 flat angles P-C4'-P energy: -13.975 tors. eta vs tors. theta energy: -27.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -326.749415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.749415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.749415 (E_RNA) where: Base-Base interactions energy: -221.566 where: short stacking energy: -83.486 Base-Backbone interact. energy: -0.527 local terms energy: -104.655945 where: bonds (distance) C4'-P energy: -16.649 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -23.980 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -21.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -121.905489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.905489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.905489 (E_RNA) where: Base-Base interactions energy: -44.807 where: short stacking energy: -44.807 Base-Backbone interact. energy: 1.201 local terms energy: -78.299130 where: bonds (distance) C4'-P energy: -14.476 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -23.798 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -2.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -108.070202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.070202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.070202 (E_RNA) where: Base-Base interactions energy: -36.280 where: short stacking energy: -29.770 Base-Backbone interact. energy: -1.094 local terms energy: -70.696460 where: bonds (distance) C4'-P energy: -13.902 bonds (distance) P-C4' energy: -20.899 flat angles C4'-P-C4' energy: -16.705 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -0.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -122.348954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.348954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.348954 (E_RNA) where: Base-Base interactions energy: -51.047 where: short stacking energy: -36.427 Base-Backbone interact. energy: -1.400 local terms energy: -69.902433 where: bonds (distance) C4'-P energy: -13.980 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -20.292 flat angles P-C4'-P energy: -11.612 tors. eta vs tors. theta energy: -1.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -396.774241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.774241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.774241 (E_RNA) where: Base-Base interactions energy: -272.604 where: short stacking energy: -121.856 Base-Backbone interact. energy: -0.011 local terms energy: -124.159771 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -24.507 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -32.619 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: 7 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -383.954502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.954502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.954502 (E_RNA) where: Base-Base interactions energy: -265.918 where: short stacking energy: -119.158 Base-Backbone interact. energy: -0.002 local terms energy: -118.034618 where: bonds (distance) C4'-P energy: -14.436 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -36.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -379.378056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.378056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.378056 (E_RNA) where: Base-Base interactions energy: -257.726 where: short stacking energy: -116.153 Base-Backbone interact. energy: -0.106 local terms energy: -121.546640 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -26.148 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -32.618 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: 4, replica: 6 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -358.438117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.438117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.438117 (E_RNA) where: Base-Base interactions energy: -244.344 where: short stacking energy: -106.222 Base-Backbone interact. energy: -0.063 local terms energy: -114.031023 where: bonds (distance) C4'-P energy: -18.566 bonds (distance) P-C4' energy: -18.246 flat angles C4'-P-C4' energy: -24.060 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -33.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -357.440027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.440027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.440027 (E_RNA) where: Base-Base interactions energy: -244.516 where: short stacking energy: -109.843 Base-Backbone interact. energy: -0.656 local terms energy: -112.268450 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -25.749 flat angles P-C4'-P energy: -13.718 tors. eta vs tors. theta energy: -31.813 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: 451 Temperature: 1.150000 Total energy: -311.783390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.783390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.783390 (E_RNA) where: Base-Base interactions energy: -214.101 where: short stacking energy: -78.538 Base-Backbone interact. energy: -0.380 local terms energy: -97.302004 where: bonds (distance) C4'-P energy: -12.987 bonds (distance) P-C4' energy: -19.364 flat angles C4'-P-C4' energy: -23.157 flat angles P-C4'-P energy: -13.725 tors. eta vs tors. theta energy: -28.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -319.351863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.351863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.351863 (E_RNA) where: Base-Base interactions energy: -209.837 where: short stacking energy: -82.063 Base-Backbone interact. energy: -0.018 local terms energy: -109.496120 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -21.227 flat angles C4'-P-C4' energy: -24.143 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -24.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -120.685504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.685504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.685504 (E_RNA) where: Base-Base interactions energy: -35.489 where: short stacking energy: -35.489 Base-Backbone interact. energy: -0.339 local terms energy: -84.857325 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -18.128 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -6.420 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: 2 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -117.438576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.438576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.438576 (E_RNA) where: Base-Base interactions energy: -43.025 where: short stacking energy: -29.879 Base-Backbone interact. energy: -0.723 local terms energy: -73.690808 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -16.712 flat angles P-C4'-P energy: -14.561 tors. eta vs tors. theta energy: 1.571 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: 1 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -130.031071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.031071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.031071 (E_RNA) where: Base-Base interactions energy: -67.692 where: short stacking energy: -34.941 Base-Backbone interact. energy: -0.218 local terms energy: -62.121130 where: bonds (distance) C4'-P energy: -18.773 bonds (distance) P-C4' energy: -21.581 flat angles C4'-P-C4' energy: -8.782 flat angles P-C4'-P energy: -8.308 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: 1, replica: 7 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -395.537471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.537471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.537471 (E_RNA) where: Base-Base interactions energy: -274.241 where: short stacking energy: -122.318 Base-Backbone interact. energy: -0.115 local terms energy: -121.181268 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -20.412 flat angles C4'-P-C4' energy: -22.097 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -36.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -392.103969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.103969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.103969 (E_RNA) where: Base-Base interactions energy: -271.354 where: short stacking energy: -121.338 Base-Backbone interact. energy: -0.601 local terms energy: -120.148777 where: bonds (distance) C4'-P energy: -18.892 bonds (distance) P-C4' energy: -23.453 flat angles C4'-P-C4' energy: -24.838 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -34.248 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: 6 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -383.868612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.868612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.868612 (E_RNA) where: Base-Base interactions energy: -262.449 where: short stacking energy: -126.951 Base-Backbone interact. energy: -0.927 local terms energy: -120.492369 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -19.673 flat angles C4'-P-C4' energy: -26.840 flat angles P-C4'-P energy: -12.134 tors. eta vs tors. theta energy: -38.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -369.360583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.360583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.360583 (E_RNA) where: Base-Base interactions energy: -245.455 where: short stacking energy: -106.322 Base-Backbone interact. energy: -0.067 local terms energy: -123.838421 where: bonds (distance) C4'-P energy: -18.074 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -38.201 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: 5, replica: 9 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -341.907784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.907784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.907784 (E_RNA) where: Base-Base interactions energy: -230.144 where: short stacking energy: -97.012 Base-Backbone interact. energy: -0.022 local terms energy: -111.741503 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -23.471 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -26.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -321.383465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.383465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.383465 (E_RNA) where: Base-Base interactions energy: -213.530 where: short stacking energy: -84.276 Base-Backbone interact. energy: -0.180 local terms energy: -107.673300 where: bonds (distance) C4'-P energy: -22.196 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -22.682 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -24.914 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: 5 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -306.496444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.496444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.496444 (E_RNA) where: Base-Base interactions energy: -197.935 where: short stacking energy: -85.220 Base-Backbone interact. energy: -0.932 local terms energy: -107.629726 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -21.581 flat angles C4'-P-C4' energy: -19.923 flat angles P-C4'-P energy: -14.479 tors. eta vs tors. theta energy: -30.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -126.726823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.726823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.726823 (E_RNA) where: Base-Base interactions energy: -51.771 where: short stacking energy: -45.489 Base-Backbone interact. energy: 0.503 local terms energy: -75.459097 where: bonds (distance) C4'-P energy: -15.672 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -20.006 flat angles P-C4'-P energy: -13.033 tors. eta vs tors. theta energy: -8.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -168.919731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.919731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.919731 (E_RNA) where: Base-Base interactions energy: -98.041 where: short stacking energy: -45.890 Base-Backbone interact. energy: -0.426 local terms energy: -70.452903 where: bonds (distance) C4'-P energy: -16.279 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -22.118 flat angles P-C4'-P energy: -10.027 tors. eta vs tors. theta energy: 2.124 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: 2 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -113.760788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.760788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.760788 (E_RNA) where: Base-Base interactions energy: -45.247 where: short stacking energy: -33.416 Base-Backbone interact. energy: -0.238 local terms energy: -68.275529 where: bonds (distance) C4'-P energy: -17.742 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -14.392 flat angles P-C4'-P energy: -11.921 tors. eta vs tors. theta energy: -0.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -399.273178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.273178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.273178 (E_RNA) where: Base-Base interactions energy: -270.645 where: short stacking energy: -117.375 Base-Backbone interact. energy: -0.041 local terms energy: -128.586439 where: bonds (distance) C4'-P energy: -20.163 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -39.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -386.184153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.184153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.184153 (E_RNA) where: Base-Base interactions energy: -260.754 where: short stacking energy: -122.944 Base-Backbone interact. energy: -0.661 local terms energy: -124.769042 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -25.493 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -38.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -378.075289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.075289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.075289 (E_RNA) where: Base-Base interactions energy: -260.632 where: short stacking energy: -112.890 Base-Backbone interact. energy: -0.170 local terms energy: -117.273982 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -21.003 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -32.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -383.473935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.473935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.473935 (E_RNA) where: Base-Base interactions energy: -261.717 where: short stacking energy: -117.312 Base-Backbone interact. energy: -0.003 local terms energy: -121.754083 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -21.338 flat angles C4'-P-C4' energy: -26.431 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -35.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -359.460533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.460533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.460533 (E_RNA) where: Base-Base interactions energy: -243.489 where: short stacking energy: -112.869 Base-Backbone interact. energy: -0.236 local terms energy: -115.735568 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -23.230 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -33.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -326.113002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.113002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.113002 (E_RNA) where: Base-Base interactions energy: -227.937 where: short stacking energy: -88.332 Base-Backbone interact. energy: -1.325 local terms energy: -96.850870 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -20.441 flat angles C4'-P-C4' energy: -21.925 flat angles P-C4'-P energy: -12.401 tors. eta vs tors. theta energy: -24.282 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: 8 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -296.085954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.085954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.085954 (E_RNA) where: Base-Base interactions energy: -210.119 where: short stacking energy: -92.634 Base-Backbone interact. energy: 0.299 local terms energy: -86.265949 where: bonds (distance) C4'-P energy: -16.509 bonds (distance) P-C4' energy: -10.870 flat angles C4'-P-C4' energy: -22.418 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -21.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -187.581343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.581343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.581343 (E_RNA) where: Base-Base interactions energy: -107.542 where: short stacking energy: -49.480 Base-Backbone interact. energy: -0.402 local terms energy: -79.637761 where: bonds (distance) C4'-P energy: -17.499 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -15.624 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -6.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -132.361493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.361493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.361493 (E_RNA) where: Base-Base interactions energy: -55.117 where: short stacking energy: -28.863 Base-Backbone interact. energy: -0.483 local terms energy: -76.761714 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -17.301 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: 0.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -101.211143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.211143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.211143 (E_RNA) where: Base-Base interactions energy: -33.847 where: short stacking energy: -28.082 Base-Backbone interact. energy: 0.421 local terms energy: -67.784762 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -13.823 flat angles P-C4'-P energy: -10.630 tors. eta vs tors. theta energy: 0.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -391.463463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.463463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.463463 (E_RNA) where: Base-Base interactions energy: -264.235 where: short stacking energy: -123.264 Base-Backbone interact. energy: 0.650 local terms energy: -127.877692 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -21.147 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -36.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -375.818777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.818777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.818777 (E_RNA) where: Base-Base interactions energy: -258.566 where: short stacking energy: -108.293 Base-Backbone interact. energy: 0.706 local terms energy: -117.958521 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -26.518 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: -30.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -380.609508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.609508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.609508 (E_RNA) where: Base-Base interactions energy: -260.158 where: short stacking energy: -116.059 Base-Backbone interact. energy: -2.396 local terms energy: -118.055010 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -16.151 flat angles C4'-P-C4' energy: -25.637 flat angles P-C4'-P energy: -15.618 tors. eta vs tors. theta energy: -36.825 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: 10 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -367.598133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.598133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.598133 (E_RNA) where: Base-Base interactions energy: -246.220 where: short stacking energy: -109.269 Base-Backbone interact. energy: -0.243 local terms energy: -121.134631 where: bonds (distance) C4'-P energy: -16.823 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -24.056 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -34.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -329.215553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.215553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.215553 (E_RNA) where: Base-Base interactions energy: -227.059 where: short stacking energy: -84.263 Base-Backbone interact. energy: -0.726 local terms energy: -101.430542 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -19.438 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -24.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -346.129701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.129701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.129701 (E_RNA) where: Base-Base interactions energy: -241.513 where: short stacking energy: -101.650 Base-Backbone interact. energy: -0.577 local terms energy: -104.039576 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -20.009 flat angles C4'-P-C4' energy: -24.292 flat angles P-C4'-P energy: -12.975 tors. eta vs tors. theta energy: -27.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -276.508137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.508137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.508137 (E_RNA) where: Base-Base interactions energy: -192.414 where: short stacking energy: -81.181 Base-Backbone interact. energy: -0.123 local terms energy: -83.970411 where: bonds (distance) C4'-P energy: -15.697 bonds (distance) P-C4' energy: -17.089 flat angles C4'-P-C4' energy: -19.385 flat angles P-C4'-P energy: -10.397 tors. eta vs tors. theta energy: -21.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -199.894649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.894649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.894649 (E_RNA) where: Base-Base interactions energy: -133.777 where: short stacking energy: -57.261 Base-Backbone interact. energy: -0.616 local terms energy: -65.501936 where: bonds (distance) C4'-P energy: -14.856 bonds (distance) P-C4' energy: -13.899 flat angles C4'-P-C4' energy: -18.267 flat angles P-C4'-P energy: -10.537 tors. eta vs tors. theta energy: -7.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -115.028550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.028550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.028550 (E_RNA) where: Base-Base interactions energy: -54.733 where: short stacking energy: -39.747 Base-Backbone interact. energy: -0.317 local terms energy: -59.978592 where: bonds (distance) C4'-P energy: -11.568 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -15.095 flat angles P-C4'-P energy: -12.610 tors. eta vs tors. theta energy: 1.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -115.444338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.444338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.444338 (E_RNA) where: Base-Base interactions energy: -56.368 where: short stacking energy: -38.679 Base-Backbone interact. energy: 0.694 local terms energy: -59.769924 where: bonds (distance) C4'-P energy: -13.267 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -12.812 flat angles P-C4'-P energy: -8.661 tors. eta vs tors. theta energy: -3.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -402.917072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.917072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.917072 (E_RNA) where: Base-Base interactions energy: -269.242 where: short stacking energy: -125.862 Base-Backbone interact. energy: -0.004 local terms energy: -133.671193 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -35.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -375.066973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.066973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.066973 (E_RNA) where: Base-Base interactions energy: -256.352 where: short stacking energy: -116.086 Base-Backbone interact. energy: -0.003 local terms energy: -118.712010 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -24.982 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -31.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -382.947429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.947429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.947429 (E_RNA) where: Base-Base interactions energy: -261.069 where: short stacking energy: -117.376 Base-Backbone interact. energy: -1.047 local terms energy: -120.831760 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -23.840 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -34.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -388.825692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.825692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.825692 (E_RNA) where: Base-Base interactions energy: -256.787 where: short stacking energy: -116.050 Base-Backbone interact. energy: -0.316 local terms energy: -131.722892 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -36.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -334.947228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.947228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.947228 (E_RNA) where: Base-Base interactions energy: -220.244 where: short stacking energy: -91.079 Base-Backbone interact. energy: -0.414 local terms energy: -114.288562 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -24.371 flat angles C4'-P-C4' energy: -24.693 flat angles P-C4'-P energy: -12.878 tors. eta vs tors. theta energy: -29.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -372.777298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.777298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.777298 (E_RNA) where: Base-Base interactions energy: -252.196 where: short stacking energy: -116.925 Base-Backbone interact. energy: -2.187 local terms energy: -118.394605 where: bonds (distance) C4'-P energy: -15.971 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -24.752 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -35.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -291.348820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.348820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.348820 (E_RNA) where: Base-Base interactions energy: -195.787 where: short stacking energy: -86.992 Base-Backbone interact. energy: 0.560 local terms energy: -96.121790 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -14.391 flat angles C4'-P-C4' energy: -20.621 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: -24.184 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: 1 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -190.673466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.673466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.673466 (E_RNA) where: Base-Base interactions energy: -101.078 where: short stacking energy: -49.320 Base-Backbone interact. energy: -0.209 local terms energy: -89.387185 where: bonds (distance) C4'-P energy: -21.827 bonds (distance) P-C4' energy: -17.143 flat angles C4'-P-C4' energy: -21.435 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -14.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -113.621189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.621189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.621189 (E_RNA) where: Base-Base interactions energy: -42.476 where: short stacking energy: -41.727 Base-Backbone interact. energy: 0.627 local terms energy: -71.771828 where: bonds (distance) C4'-P energy: -15.821 bonds (distance) P-C4' energy: -21.195 flat angles C4'-P-C4' energy: -17.882 flat angles P-C4'-P energy: -12.351 tors. eta vs tors. theta energy: -4.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -110.873891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.873891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.873891 (E_RNA) where: Base-Base interactions energy: -34.761 where: short stacking energy: -29.250 Base-Backbone interact. energy: 0.710 local terms energy: -76.823061 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -20.310 flat angles C4'-P-C4' energy: -19.324 flat angles P-C4'-P energy: -12.132 tors. eta vs tors. theta energy: -4.186 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: 3 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -393.875923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.875923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.875923 (E_RNA) where: Base-Base interactions energy: -272.387 where: short stacking energy: -118.984 Base-Backbone interact. energy: -0.010 local terms energy: -121.478414 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -17.092 flat angles C4'-P-C4' energy: -25.857 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -34.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -380.675422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.675422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.675422 (E_RNA) where: Base-Base interactions energy: -257.424 where: short stacking energy: -111.699 Base-Backbone interact. energy: -0.622 local terms energy: -122.628932 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -15.648 tors. eta vs tors. theta energy: -33.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -377.677200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.677200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.677200 (E_RNA) where: Base-Base interactions energy: -252.827 where: short stacking energy: -116.016 Base-Backbone interact. energy: -0.064 local terms energy: -124.785306 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -37.110 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: 7 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -379.558473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.558473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.558473 (E_RNA) where: Base-Base interactions energy: -251.693 where: short stacking energy: -114.788 Base-Backbone interact. energy: -0.618 local terms energy: -127.247523 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -23.750 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -34.562 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: 9 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -362.461101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.461101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.461101 (E_RNA) where: Base-Base interactions energy: -241.370 where: short stacking energy: -107.417 Base-Backbone interact. energy: -0.207 local terms energy: -120.883574 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -21.870 flat angles P-C4'-P energy: -16.881 tors. eta vs tors. theta energy: -31.953 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: 6, replica: 5 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -353.617628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.617628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.617628 (E_RNA) where: Base-Base interactions energy: -247.123 where: short stacking energy: -102.453 Base-Backbone interact. energy: -0.213 local terms energy: -106.281834 where: bonds (distance) C4'-P energy: -23.753 bonds (distance) P-C4' energy: -12.023 flat angles C4'-P-C4' energy: -23.583 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -29.522 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: 7, replica: 8 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -285.382265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.382265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.382265 (E_RNA) where: Base-Base interactions energy: -197.882 where: short stacking energy: -75.311 Base-Backbone interact. energy: -0.023 local terms energy: -87.477063 where: bonds (distance) C4'-P energy: -14.164 bonds (distance) P-C4' energy: -20.286 flat angles C4'-P-C4' energy: -22.627 flat angles P-C4'-P energy: -13.947 tors. eta vs tors. theta energy: -16.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -209.288526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.288526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.288526 (E_RNA) where: Base-Base interactions energy: -123.469 where: short stacking energy: -66.660 Base-Backbone interact. energy: -0.574 local terms energy: -85.245695 where: bonds (distance) C4'-P energy: -12.970 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -18.368 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -16.075 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: 9, replica: 2 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -104.592984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.592984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.592984 (E_RNA) where: Base-Base interactions energy: -45.780 where: short stacking energy: -35.823 Base-Backbone interact. energy: -1.392 local terms energy: -57.420702 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -11.703 flat angles P-C4'-P energy: -7.176 tors. eta vs tors. theta energy: 7.700 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: 4 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -104.605084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.605084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.605084 (E_RNA) where: Base-Base interactions energy: -41.697 where: short stacking energy: -25.852 Base-Backbone interact. energy: -1.186 local terms energy: -61.721671 where: bonds (distance) C4'-P energy: -18.311 bonds (distance) P-C4' energy: -16.292 flat angles C4'-P-C4' energy: -23.351 flat angles P-C4'-P energy: -7.146 tors. eta vs tors. theta energy: 3.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -391.841047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.841047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.841047 (E_RNA) where: Base-Base interactions energy: -265.542 where: short stacking energy: -119.844 Base-Backbone interact. energy: -0.562 local terms energy: -125.736546 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -16.936 tors. eta vs tors. theta energy: -35.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -388.356149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.356149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.356149 (E_RNA) where: Base-Base interactions energy: -257.714 where: short stacking energy: -116.936 Base-Backbone interact. energy: -0.348 local terms energy: -130.293848 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -35.832 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: 10 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -376.385325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.385325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.385325 (E_RNA) where: Base-Base interactions energy: -245.822 where: short stacking energy: -109.349 Base-Backbone interact. energy: -0.572 local terms energy: -129.991098 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -35.968 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: 7 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -370.199942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.199942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.199942 (E_RNA) where: Base-Base interactions energy: -258.067 where: short stacking energy: -113.758 Base-Backbone interact. energy: 1.139 local terms energy: -113.271914 where: bonds (distance) C4'-P energy: -16.794 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -21.675 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -35.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -359.920553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.920553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.920553 (E_RNA) where: Base-Base interactions energy: -238.883 where: short stacking energy: -103.685 Base-Backbone interact. energy: -0.796 local terms energy: -120.241742 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -20.810 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -32.779 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: 6, replica: 5 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -329.209790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.209790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.209790 (E_RNA) where: Base-Base interactions energy: -216.417 where: short stacking energy: -94.271 Base-Backbone interact. energy: -0.281 local terms energy: -112.512214 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -23.852 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -29.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -303.450428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.450428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.450428 (E_RNA) where: Base-Base interactions energy: -197.620 where: short stacking energy: -85.513 Base-Backbone interact. energy: -0.170 local terms energy: -105.659982 where: bonds (distance) C4'-P energy: -18.493 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -24.782 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -22.766 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: 1 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -228.592968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.592968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.592968 (E_RNA) where: Base-Base interactions energy: -144.666 where: short stacking energy: -68.655 Base-Backbone interact. energy: -0.270 local terms energy: -83.656890 where: bonds (distance) C4'-P energy: -12.801 bonds (distance) P-C4' energy: -18.471 flat angles C4'-P-C4' energy: -21.131 flat angles P-C4'-P energy: -13.344 tors. eta vs tors. theta energy: -17.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -108.738170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.738170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.738170 (E_RNA) where: Base-Base interactions energy: -41.764 where: short stacking energy: -38.583 Base-Backbone interact. energy: 0.101 local terms energy: -67.075005 where: bonds (distance) C4'-P energy: -13.047 bonds (distance) P-C4' energy: -20.662 flat angles C4'-P-C4' energy: -22.217 flat angles P-C4'-P energy: -5.483 tors. eta vs tors. theta energy: -5.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -111.119742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.119742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.119742 (E_RNA) where: Base-Base interactions energy: -49.040 where: short stacking energy: -29.584 Base-Backbone interact. energy: -0.613 local terms energy: -61.467248 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -19.804 flat angles C4'-P-C4' energy: -16.834 flat angles P-C4'-P energy: -8.622 tors. eta vs tors. theta energy: 3.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -389.127554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.127554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.127554 (E_RNA) where: Base-Base interactions energy: -269.675 where: short stacking energy: -120.728 Base-Backbone interact. energy: -0.592 local terms energy: -118.860622 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -23.944 flat angles P-C4'-P energy: -10.817 tors. eta vs tors. theta energy: -35.133 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: 2, replica: 6 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -380.045219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.045219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.045219 (E_RNA) where: Base-Base interactions energy: -255.884 where: short stacking energy: -114.009 Base-Backbone interact. energy: -0.691 local terms energy: -123.470165 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -24.743 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -35.248 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: 7 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -372.563128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.563128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.563128 (E_RNA) where: Base-Base interactions energy: -250.197 where: short stacking energy: -116.561 Base-Backbone interact. energy: -0.284 local terms energy: -122.082342 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -20.963 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -33.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -381.505991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.505991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.505991 (E_RNA) where: Base-Base interactions energy: -261.384 where: short stacking energy: -112.328 Base-Backbone interact. energy: -0.043 local terms energy: -120.078854 where: bonds (distance) C4'-P energy: -17.671 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -21.247 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -39.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -325.359663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.359663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.359663 (E_RNA) where: Base-Base interactions energy: -223.830 where: short stacking energy: -93.949 Base-Backbone interact. energy: 1.396 local terms energy: -102.925631 where: bonds (distance) C4'-P energy: -15.553 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -21.738 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -23.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -349.752391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.752391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.752391 (E_RNA) where: Base-Base interactions energy: -236.481 where: short stacking energy: -104.675 Base-Backbone interact. energy: 2.477 local terms energy: -115.748499 where: bonds (distance) C4'-P energy: -18.939 bonds (distance) P-C4' energy: -17.931 flat angles C4'-P-C4' energy: -26.743 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -32.736 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: 8 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -301.025485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.025485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.025485 (E_RNA) where: Base-Base interactions energy: -196.124 where: short stacking energy: -82.935 Base-Backbone interact. energy: -0.213 local terms energy: -104.688843 where: bonds (distance) C4'-P energy: -17.864 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -23.380 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -22.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -205.086122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.086122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.086122 (E_RNA) where: Base-Base interactions energy: -114.294 where: short stacking energy: -57.204 Base-Backbone interact. energy: -0.296 local terms energy: -90.496340 where: bonds (distance) C4'-P energy: -14.819 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -25.104 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -11.432 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: 9, replica: 4 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -115.287938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.287938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.287938 (E_RNA) where: Base-Base interactions energy: -56.074 where: short stacking energy: -39.354 Base-Backbone interact. energy: -0.267 local terms energy: -58.946382 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -15.880 flat angles C4'-P-C4' energy: -9.975 flat angles P-C4'-P energy: -10.054 tors. eta vs tors. theta energy: -2.300 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: 2 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -106.194843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.194843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.194843 (E_RNA) where: Base-Base interactions energy: -28.466 where: short stacking energy: -25.220 Base-Backbone interact. energy: -0.383 local terms energy: -77.346135 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -19.579 flat angles P-C4'-P energy: -10.531 tors. eta vs tors. theta energy: -2.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -399.422687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.422687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.422687 (E_RNA) where: Base-Base interactions energy: -276.961 where: short stacking energy: -121.588 Base-Backbone interact. energy: -0.004 local terms energy: -122.457576 where: bonds (distance) C4'-P energy: -25.798 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -22.857 flat angles P-C4'-P energy: -16.336 tors. eta vs tors. theta energy: -35.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -389.307726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.307726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.307726 (E_RNA) where: Base-Base interactions energy: -271.542 where: short stacking energy: -123.421 Base-Backbone interact. energy: 0.174 local terms energy: -117.939942 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -21.760 flat angles P-C4'-P energy: -15.763 tors. eta vs tors. theta energy: -36.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -371.657843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.657843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.657843 (E_RNA) where: Base-Base interactions energy: -248.903 where: short stacking energy: -111.923 Base-Backbone interact. energy: -0.078 local terms energy: -122.676430 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -25.934 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -35.996 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: 10 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -362.060273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.060273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.060273 (E_RNA) where: Base-Base interactions energy: -249.887 where: short stacking energy: -105.257 Base-Backbone interact. energy: -0.096 local terms energy: -112.077995 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -18.446 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -14.769 tors. eta vs tors. theta energy: -29.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -323.971113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.971113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.971113 (E_RNA) where: Base-Base interactions energy: -217.621 where: short stacking energy: -95.290 Base-Backbone interact. energy: -0.145 local terms energy: -106.205247 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -20.142 flat angles C4'-P-C4' energy: -24.085 flat angles P-C4'-P energy: -11.938 tors. eta vs tors. theta energy: -30.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -352.497182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.497182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.497182 (E_RNA) where: Base-Base interactions energy: -240.585 where: short stacking energy: -104.995 Base-Backbone interact. energy: -0.158 local terms energy: -111.754492 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -21.757 flat angles C4'-P-C4' energy: -22.495 flat angles P-C4'-P energy: -15.811 tors. eta vs tors. theta energy: -32.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -268.471493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.471493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.471493 (E_RNA) where: Base-Base interactions energy: -168.356 where: short stacking energy: -75.218 Base-Backbone interact. energy: -0.432 local terms energy: -99.683378 where: bonds (distance) C4'-P energy: -17.003 bonds (distance) P-C4' energy: -20.275 flat angles C4'-P-C4' energy: -20.703 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -25.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -216.305189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.305189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.305189 (E_RNA) where: Base-Base interactions energy: -135.725 where: short stacking energy: -62.149 Base-Backbone interact. energy: -0.618 local terms energy: -79.961876 where: bonds (distance) C4'-P energy: -17.593 bonds (distance) P-C4' energy: -22.510 flat angles C4'-P-C4' energy: -18.801 flat angles P-C4'-P energy: -8.412 tors. eta vs tors. theta energy: -12.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -110.192967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.192967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.192967 (E_RNA) where: Base-Base interactions energy: -40.896 where: short stacking energy: -27.320 Base-Backbone interact. energy: 0.193 local terms energy: -69.490838 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -17.369 flat angles C4'-P-C4' energy: -20.378 flat angles P-C4'-P energy: -10.969 tors. eta vs tors. theta energy: -1.247 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: 10, replica: 2 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -127.577109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.577109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.577109 (E_RNA) where: Base-Base interactions energy: -61.156 where: short stacking energy: -35.678 Base-Backbone interact. energy: -1.782 local terms energy: -64.639656 where: bonds (distance) C4'-P energy: -18.572 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -17.439 flat angles P-C4'-P energy: 0.416 tors. eta vs tors. theta energy: -7.574 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: 3 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -394.832380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.832380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.832380 (E_RNA) where: Base-Base interactions energy: -268.544 where: short stacking energy: -123.811 Base-Backbone interact. energy: -0.045 local terms energy: -126.243777 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -20.059 flat angles C4'-P-C4' energy: -26.508 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -35.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -378.977158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.977158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.977158 (E_RNA) where: Base-Base interactions energy: -256.174 where: short stacking energy: -112.929 Base-Backbone interact. energy: -0.035 local terms energy: -122.767498 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -26.028 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -34.741 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: 10 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -369.845402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.845402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.845402 (E_RNA) where: Base-Base interactions energy: -244.882 where: short stacking energy: -102.319 Base-Backbone interact. energy: -0.238 local terms energy: -124.725575 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -26.320 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -32.236 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: 6 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -357.127979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.127979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.127979 (E_RNA) where: Base-Base interactions energy: -242.047 where: short stacking energy: -101.560 Base-Backbone interact. energy: -0.034 local terms energy: -115.046918 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -20.488 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -27.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -352.122652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.122652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.122652 (E_RNA) where: Base-Base interactions energy: -241.854 where: short stacking energy: -105.135 Base-Backbone interact. energy: -0.366 local terms energy: -109.902281 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -21.460 flat angles P-C4'-P energy: -13.009 tors. eta vs tors. theta energy: -33.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -316.306807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.306807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.306807 (E_RNA) where: Base-Base interactions energy: -215.648 where: short stacking energy: -88.008 Base-Backbone interact. energy: 1.148 local terms energy: -101.807061 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -17.163 flat angles C4'-P-C4' energy: -24.259 flat angles P-C4'-P energy: -11.598 tors. eta vs tors. theta energy: -25.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -282.531150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.531150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.531150 (E_RNA) where: Base-Base interactions energy: -187.606 where: short stacking energy: -77.219 Base-Backbone interact. energy: -0.055 local terms energy: -94.869433 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -20.362 flat angles P-C4'-P energy: -12.187 tors. eta vs tors. theta energy: -19.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -220.893513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.893513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.893513 (E_RNA) where: Base-Base interactions energy: -140.624 where: short stacking energy: -57.199 Base-Backbone interact. energy: -1.236 local terms energy: -79.033375 where: bonds (distance) C4'-P energy: -19.064 bonds (distance) P-C4' energy: -14.861 flat angles C4'-P-C4' energy: -19.478 flat angles P-C4'-P energy: -9.671 tors. eta vs tors. theta energy: -15.960 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: 9, replica: 2 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -115.952632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.952632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.952632 (E_RNA) where: Base-Base interactions energy: -50.096 where: short stacking energy: -49.948 Base-Backbone interact. energy: 2.571 local terms energy: -68.427627 where: bonds (distance) C4'-P energy: -17.159 bonds (distance) P-C4' energy: -19.633 flat angles C4'-P-C4' energy: -19.504 flat angles P-C4'-P energy: -7.116 tors. eta vs tors. theta energy: -5.015 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: 10, replica: 4 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -101.128468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.128468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.128468 (E_RNA) where: Base-Base interactions energy: -29.126 where: short stacking energy: -28.226 Base-Backbone interact. energy: -0.322 local terms energy: -71.679934 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -17.240 flat angles C4'-P-C4' energy: -18.495 flat angles P-C4'-P energy: -12.672 tors. eta vs tors. theta energy: -2.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -386.171950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.171950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.171950 (E_RNA) where: Base-Base interactions energy: -262.922 where: short stacking energy: -121.120 Base-Backbone interact. energy: -0.003 local terms energy: -123.247342 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -24.794 flat angles P-C4'-P energy: -13.979 tors. eta vs tors. theta energy: -35.463 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: 10 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -382.422198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.422198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.422198 (E_RNA) where: Base-Base interactions energy: -252.618 where: short stacking energy: -114.816 Base-Backbone interact. energy: 0.971 local terms energy: -130.775348 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -37.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -383.384817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.384817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.384817 (E_RNA) where: Base-Base interactions energy: -260.473 where: short stacking energy: -117.264 Base-Backbone interact. energy: -0.009 local terms energy: -122.902290 where: bonds (distance) C4'-P energy: -19.109 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -25.560 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: -39.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -361.448801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.448801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.448801 (E_RNA) where: Base-Base interactions energy: -250.480 where: short stacking energy: -118.350 Base-Backbone interact. energy: -0.003 local terms energy: -110.965249 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -16.528 flat angles C4'-P-C4' energy: -24.122 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -32.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -362.765272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.765272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.765272 (E_RNA) where: Base-Base interactions energy: -245.714 where: short stacking energy: -110.807 Base-Backbone interact. energy: -0.281 local terms energy: -116.771131 where: bonds (distance) C4'-P energy: -20.950 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -27.152 flat angles P-C4'-P energy: -15.520 tors. eta vs tors. theta energy: -30.946 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: 8 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -311.421124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.421124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.421124 (E_RNA) where: Base-Base interactions energy: -206.431 where: short stacking energy: -84.190 Base-Backbone interact. energy: -0.154 local terms energy: -104.836293 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -21.620 flat angles P-C4'-P energy: -12.625 tors. eta vs tors. theta energy: -22.916 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: 5 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -289.031900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.031900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.031900 (E_RNA) where: Base-Base interactions energy: -189.768 where: short stacking energy: -82.903 Base-Backbone interact. energy: -0.249 local terms energy: -99.014719 where: bonds (distance) C4'-P energy: -16.323 bonds (distance) P-C4' energy: -18.849 flat angles C4'-P-C4' energy: -23.562 flat angles P-C4'-P energy: -14.569 tors. eta vs tors. theta energy: -25.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -207.450108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.450108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.450108 (E_RNA) where: Base-Base interactions energy: -121.096 where: short stacking energy: -59.188 Base-Backbone interact. energy: -2.211 local terms energy: -84.142618 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -16.120 flat angles P-C4'-P energy: -8.743 tors. eta vs tors. theta energy: -15.494 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: 2 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -111.189771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.189771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.189771 (E_RNA) where: Base-Base interactions energy: -45.711 where: short stacking energy: -42.192 Base-Backbone interact. energy: -1.371 local terms energy: -64.107304 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -16.715 flat angles C4'-P-C4' energy: -19.775 flat angles P-C4'-P energy: -4.833 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: 10, replica: 4 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -108.306928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.306928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.306928 (E_RNA) where: Base-Base interactions energy: -44.320 where: short stacking energy: -27.936 Base-Backbone interact. energy: -0.513 local terms energy: -63.473838 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -12.068 flat angles P-C4'-P energy: -9.407 tors. eta vs tors. theta energy: 2.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -389.959146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.959146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.959146 (E_RNA) where: Base-Base interactions energy: -262.469 where: short stacking energy: -113.171 Base-Backbone interact. energy: -0.367 local terms energy: -127.123674 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -24.860 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -34.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -385.241216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.241216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.241216 (E_RNA) where: Base-Base interactions energy: -261.229 where: short stacking energy: -119.678 Base-Backbone interact. energy: -1.426 local terms energy: -122.587032 where: bonds (distance) C4'-P energy: -20.449 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -24.810 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -36.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -370.593119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.593119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.593119 (E_RNA) where: Base-Base interactions energy: -247.774 where: short stacking energy: -109.122 Base-Backbone interact. energy: -0.742 local terms energy: -122.077035 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -26.142 flat angles P-C4'-P energy: -13.935 tors. eta vs tors. theta energy: -30.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -363.894088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.894088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.894088 (E_RNA) where: Base-Base interactions energy: -246.257 where: short stacking energy: -110.743 Base-Backbone interact. energy: -0.359 local terms energy: -117.277923 where: bonds (distance) C4'-P energy: -17.332 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -24.452 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -34.147 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: 5, replica: 9 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -366.637817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.637817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.637817 (E_RNA) where: Base-Base interactions energy: -253.507 where: short stacking energy: -118.500 Base-Backbone interact. energy: 1.895 local terms energy: -115.026211 where: bonds (distance) C4'-P energy: -20.552 bonds (distance) P-C4' energy: -16.437 flat angles C4'-P-C4' energy: -24.167 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -35.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -322.189180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.189180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.189180 (E_RNA) where: Base-Base interactions energy: -213.590 where: short stacking energy: -87.576 Base-Backbone interact. energy: -0.795 local terms energy: -107.804585 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -20.378 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -27.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -248.251795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.251795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.251795 (E_RNA) where: Base-Base interactions energy: -161.466 where: short stacking energy: -68.550 Base-Backbone interact. energy: -0.260 local terms energy: -86.526484 where: bonds (distance) C4'-P energy: -17.722 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -23.472 flat angles P-C4'-P energy: -12.181 tors. eta vs tors. theta energy: -11.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -268.927462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.927462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.927462 (E_RNA) where: Base-Base interactions energy: -169.912 where: short stacking energy: -72.357 Base-Backbone interact. energy: -0.304 local terms energy: -98.711008 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -20.571 flat angles C4'-P-C4' energy: -17.831 flat angles P-C4'-P energy: -13.763 tors. eta vs tors. theta energy: -20.527 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: 4 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -117.893906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.893906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.893906 (E_RNA) where: Base-Base interactions energy: -45.160 where: short stacking energy: -44.344 Base-Backbone interact. energy: -1.847 local terms energy: -70.886985 where: bonds (distance) C4'-P energy: -11.209 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -22.229 flat angles P-C4'-P energy: -9.072 tors. eta vs tors. theta energy: -7.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -105.000447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.000447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.000447 (E_RNA) where: Base-Base interactions energy: -40.535 where: short stacking energy: -30.998 Base-Backbone interact. energy: 1.736 local terms energy: -66.201210 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -16.752 flat angles P-C4'-P energy: -9.108 tors. eta vs tors. theta energy: 4.018 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: 1, replica: 10 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -390.010387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.010387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.010387 (E_RNA) where: Base-Base interactions energy: -266.948 where: short stacking energy: -119.493 Base-Backbone interact. energy: -0.325 local terms energy: -122.737681 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -36.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -385.312604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.312604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.312604 (E_RNA) where: Base-Base interactions energy: -258.916 where: short stacking energy: -116.133 Base-Backbone interact. energy: -0.040 local terms energy: -126.356347 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -22.332 flat angles C4'-P-C4' energy: -24.759 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -34.362 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: 3 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -377.850332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.850332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.850332 (E_RNA) where: Base-Base interactions energy: -247.287 where: short stacking energy: -111.302 Base-Backbone interact. energy: -0.045 local terms energy: -130.517410 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -35.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -382.123746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.123746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.123746 (E_RNA) where: Base-Base interactions energy: -264.519 where: short stacking energy: -115.977 Base-Backbone interact. energy: -0.078 local terms energy: -117.526826 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -23.187 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -30.994 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: 5, replica: 6 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -373.325869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.325869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.325869 (E_RNA) where: Base-Base interactions energy: -259.577 where: short stacking energy: -123.450 Base-Backbone interact. energy: -0.006 local terms energy: -113.742494 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -15.037 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -32.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -307.546872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.546872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.546872 (E_RNA) where: Base-Base interactions energy: -205.496 where: short stacking energy: -95.344 Base-Backbone interact. energy: -0.363 local terms energy: -101.687646 where: bonds (distance) C4'-P energy: -14.257 bonds (distance) P-C4' energy: -18.043 flat angles C4'-P-C4' energy: -22.622 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -29.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -293.325768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.325768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.325768 (E_RNA) where: Base-Base interactions energy: -196.541 where: short stacking energy: -84.262 Base-Backbone interact. energy: -0.871 local terms energy: -95.913596 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -21.360 flat angles C4'-P-C4' energy: -18.636 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: -21.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -290.023528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.023528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.023528 (E_RNA) where: Base-Base interactions energy: -195.605 where: short stacking energy: -84.952 Base-Backbone interact. energy: -0.620 local terms energy: -93.799161 where: bonds (distance) C4'-P energy: -17.365 bonds (distance) P-C4' energy: -17.597 flat angles C4'-P-C4' energy: -22.177 flat angles P-C4'-P energy: -12.553 tors. eta vs tors. theta energy: -24.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -122.506742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.506742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.506742 (E_RNA) where: Base-Base interactions energy: -40.597 where: short stacking energy: -40.597 Base-Backbone interact. energy: -0.246 local terms energy: -81.664105 where: bonds (distance) C4'-P energy: -18.340 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -22.843 flat angles P-C4'-P energy: -11.993 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: 2 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -107.451224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.451224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.451224 (E_RNA) where: Base-Base interactions energy: -36.022 where: short stacking energy: -32.961 Base-Backbone interact. energy: 0.670 local terms energy: -72.099152 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -20.081 flat angles P-C4'-P energy: -8.708 tors. eta vs tors. theta energy: -0.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -393.279630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.279630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.279630 (E_RNA) where: Base-Base interactions energy: -263.478 where: short stacking energy: -118.809 Base-Backbone interact. energy: -0.327 local terms energy: -129.475242 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -25.148 flat angles P-C4'-P energy: -16.005 tors. eta vs tors. theta energy: -38.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -389.217151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.217151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.217151 (E_RNA) where: Base-Base interactions energy: -267.475 where: short stacking energy: -124.893 Base-Backbone interact. energy: 0.130 local terms energy: -121.872308 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -22.199 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -34.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -388.175715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.175715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.175715 (E_RNA) where: Base-Base interactions energy: -270.228 where: short stacking energy: -118.927 Base-Backbone interact. energy: 1.250 local terms energy: -119.197781 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -19.156 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -36.905 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: 4, replica: 3 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -373.138636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.138636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.138636 (E_RNA) where: Base-Base interactions energy: -247.752 where: short stacking energy: -113.804 Base-Backbone interact. energy: -0.776 local terms energy: -124.610873 where: bonds (distance) C4'-P energy: -25.856 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -24.397 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -34.274 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: 6 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -369.453992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.453992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.453992 (E_RNA) where: Base-Base interactions energy: -252.061 where: short stacking energy: -107.963 Base-Backbone interact. energy: 0.744 local terms energy: -118.137299 where: bonds (distance) C4'-P energy: -18.028 bonds (distance) P-C4' energy: -20.721 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -37.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -280.405198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.405198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.405198 (E_RNA) where: Base-Base interactions energy: -190.901 where: short stacking energy: -80.177 Base-Backbone interact. energy: -0.974 local terms energy: -88.530874 where: bonds (distance) C4'-P energy: -6.327 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -19.198 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -25.555 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: 7, replica: 5 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -311.180857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.180857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.180857 (E_RNA) where: Base-Base interactions energy: -213.555 where: short stacking energy: -89.245 Base-Backbone interact. energy: -0.017 local terms energy: -97.608505 where: bonds (distance) C4'-P energy: -10.898 bonds (distance) P-C4' energy: -20.914 flat angles C4'-P-C4' energy: -20.052 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -24.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -278.728694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.728694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.728694 (E_RNA) where: Base-Base interactions energy: -184.299 where: short stacking energy: -75.082 Base-Backbone interact. energy: -0.605 local terms energy: -93.824798 where: bonds (distance) C4'-P energy: -20.328 bonds (distance) P-C4' energy: -21.226 flat angles C4'-P-C4' energy: -19.664 flat angles P-C4'-P energy: -12.606 tors. eta vs tors. theta energy: -20.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -121.821889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.821889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.821889 (E_RNA) where: Base-Base interactions energy: -49.688 where: short stacking energy: -34.792 Base-Backbone interact. energy: -0.385 local terms energy: -71.749226 where: bonds (distance) C4'-P energy: -16.888 bonds (distance) P-C4' energy: -20.163 flat angles C4'-P-C4' energy: -16.427 flat angles P-C4'-P energy: -12.835 tors. eta vs tors. theta energy: -5.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -112.147356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.147356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.147356 (E_RNA) where: Base-Base interactions energy: -37.285 where: short stacking energy: -33.311 Base-Backbone interact. energy: 0.973 local terms energy: -75.834977 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -19.232 flat angles P-C4'-P energy: -11.966 tors. eta vs tors. theta energy: -4.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -392.042380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.042380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.042380 (E_RNA) where: Base-Base interactions energy: -267.628 where: short stacking energy: -108.536 Base-Backbone interact. energy: -0.812 local terms energy: -123.602403 where: bonds (distance) C4'-P energy: -20.838 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -31.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -387.574396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.574396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.574396 (E_RNA) where: Base-Base interactions energy: -258.678 where: short stacking energy: -114.704 Base-Backbone interact. energy: -0.040 local terms energy: -128.856798 where: bonds (distance) C4'-P energy: -25.720 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -24.819 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -34.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -383.521410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.521410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.521410 (E_RNA) where: Base-Base interactions energy: -255.468 where: short stacking energy: -117.704 Base-Backbone interact. energy: -0.307 local terms energy: -127.745900 where: bonds (distance) C4'-P energy: -20.871 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -23.943 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -38.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -379.571559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.571559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.571559 (E_RNA) where: Base-Base interactions energy: -256.624 where: short stacking energy: -114.511 Base-Backbone interact. energy: -0.006 local terms energy: -122.941850 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -16.533 flat angles C4'-P-C4' energy: -25.853 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -32.803 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: 5, replica: 3 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -365.401347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.401347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.401347 (E_RNA) where: Base-Base interactions energy: -254.368 where: short stacking energy: -119.037 Base-Backbone interact. energy: -0.005 local terms energy: -111.028161 where: bonds (distance) C4'-P energy: -15.222 bonds (distance) P-C4' energy: -15.059 flat angles C4'-P-C4' energy: -26.651 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -35.028 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: 5 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -332.300972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.300972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.300972 (E_RNA) where: Base-Base interactions energy: -231.843 where: short stacking energy: -95.127 Base-Backbone interact. energy: -0.124 local terms energy: -100.333554 where: bonds (distance) C4'-P energy: -15.882 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -16.791 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -30.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -299.929713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.929713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.929713 (E_RNA) where: Base-Base interactions energy: -213.236 where: short stacking energy: -80.588 Base-Backbone interact. energy: -0.237 local terms energy: -86.457168 where: bonds (distance) C4'-P energy: -14.873 bonds (distance) P-C4' energy: -17.920 flat angles C4'-P-C4' energy: -19.201 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -17.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -271.254817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.254817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.254817 (E_RNA) where: Base-Base interactions energy: -174.857 where: short stacking energy: -78.485 Base-Backbone interact. energy: -0.218 local terms energy: -96.179151 where: bonds (distance) C4'-P energy: -20.514 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -19.073 flat angles P-C4'-P energy: -14.869 tors. eta vs tors. theta energy: -17.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -120.462851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.462851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.462851 (E_RNA) where: Base-Base interactions energy: -53.621 where: short stacking energy: -44.473 Base-Backbone interact. energy: -1.201 local terms energy: -65.641057 where: bonds (distance) C4'-P energy: -18.754 bonds (distance) P-C4' energy: -13.737 flat angles C4'-P-C4' energy: -16.202 flat angles P-C4'-P energy: -11.326 tors. eta vs tors. theta energy: -5.622 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: 10, replica: 4 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -113.408386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.408386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.408386 (E_RNA) where: Base-Base interactions energy: -50.204 where: short stacking energy: -45.723 Base-Backbone interact. energy: -0.383 local terms energy: -62.821646 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -14.882 flat angles P-C4'-P energy: -7.609 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: 1, replica: 9 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -387.204236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.204236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.204236 (E_RNA) where: Base-Base interactions energy: -265.517 where: short stacking energy: -115.237 Base-Backbone interact. energy: -0.006 local terms energy: -121.681395 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -15.430 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -35.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -392.696284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.696284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.696284 (E_RNA) where: Base-Base interactions energy: -263.834 where: short stacking energy: -120.128 Base-Backbone interact. energy: -1.289 local terms energy: -127.572757 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -24.435 flat angles P-C4'-P energy: -17.663 tors. eta vs tors. theta energy: -39.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -377.801258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.801258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.801258 (E_RNA) where: Base-Base interactions energy: -259.608 where: short stacking energy: -115.172 Base-Backbone interact. energy: -0.291 local terms energy: -117.902355 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -20.114 flat angles C4'-P-C4' energy: -23.734 flat angles P-C4'-P energy: -15.490 tors. eta vs tors. theta energy: -36.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -381.091916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.091916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.091916 (E_RNA) where: Base-Base interactions energy: -249.634 where: short stacking energy: -117.090 Base-Backbone interact. energy: -0.669 local terms energy: -130.789495 where: bonds (distance) C4'-P energy: -25.769 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -24.777 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -38.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -366.340130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.340130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.340130 (E_RNA) where: Base-Base interactions energy: -248.703 where: short stacking energy: -101.618 Base-Backbone interact. energy: -0.003 local terms energy: -117.633922 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -24.574 flat angles P-C4'-P energy: -12.833 tors. eta vs tors. theta energy: -34.606 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: 5 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -317.806849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.806849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.806849 (E_RNA) where: Base-Base interactions energy: -213.379 where: short stacking energy: -93.287 Base-Backbone interact. energy: -0.042 local terms energy: -104.386572 where: bonds (distance) C4'-P energy: -18.535 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -18.685 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -26.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -234.826518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.826518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.826518 (E_RNA) where: Base-Base interactions energy: -146.154 where: short stacking energy: -74.673 Base-Backbone interact. energy: -0.189 local terms energy: -88.483695 where: bonds (distance) C4'-P energy: -24.212 bonds (distance) P-C4' energy: -19.434 flat angles C4'-P-C4' energy: -16.799 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: -14.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -281.763208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.763208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.763208 (E_RNA) where: Base-Base interactions energy: -189.411 where: short stacking energy: -76.382 Base-Backbone interact. energy: -0.262 local terms energy: -92.090046 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -16.566 flat angles C4'-P-C4' energy: -22.722 flat angles P-C4'-P energy: -11.755 tors. eta vs tors. theta energy: -18.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -116.268264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.268264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.268264 (E_RNA) where: Base-Base interactions energy: -45.908 where: short stacking energy: -29.023 Base-Backbone interact. energy: -0.093 local terms energy: -70.268074 where: bonds (distance) C4'-P energy: -18.823 bonds (distance) P-C4' energy: -17.830 flat angles C4'-P-C4' energy: -18.256 flat angles P-C4'-P energy: -14.589 tors. eta vs tors. theta energy: -0.770 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: 4 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -109.999150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.999150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.999150 (E_RNA) where: Base-Base interactions energy: -34.960 where: short stacking energy: -35.141 Base-Backbone interact. energy: -0.249 local terms energy: -74.789891 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -21.559 flat angles C4'-P-C4' energy: -8.786 flat angles P-C4'-P energy: -12.361 tors. eta vs tors. theta energy: -12.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -393.624369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.624369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.624369 (E_RNA) where: Base-Base interactions energy: -266.778 where: short stacking energy: -120.216 Base-Backbone interact. energy: -0.192 local terms energy: -126.653902 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -24.896 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -36.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -386.300564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.300564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.300564 (E_RNA) where: Base-Base interactions energy: -262.327 where: short stacking energy: -112.411 Base-Backbone interact. energy: -3.191 local terms energy: -120.782059 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -19.129 flat angles C4'-P-C4' energy: -23.216 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -37.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -379.746619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.746619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.746619 (E_RNA) where: Base-Base interactions energy: -259.031 where: short stacking energy: -115.510 Base-Backbone interact. energy: -0.013 local terms energy: -120.702325 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: -35.244 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: 4, replica: 7 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -372.765100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.765100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.765100 (E_RNA) where: Base-Base interactions energy: -256.824 where: short stacking energy: -121.233 Base-Backbone interact. energy: -0.109 local terms energy: -115.832211 where: bonds (distance) C4'-P energy: -14.474 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -22.443 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -34.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -368.737113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.737113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.737113 (E_RNA) where: Base-Base interactions energy: -249.984 where: short stacking energy: -112.458 Base-Backbone interact. energy: -0.003 local terms energy: -118.750566 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -23.738 flat angles C4'-P-C4' energy: -22.916 flat angles P-C4'-P energy: -17.224 tors. eta vs tors. theta energy: -34.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -335.987488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.987488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.987488 (E_RNA) where: Base-Base interactions energy: -236.991 where: short stacking energy: -101.843 Base-Backbone interact. energy: -0.024 local terms energy: -98.972718 where: bonds (distance) C4'-P energy: -17.652 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -17.461 flat angles P-C4'-P energy: -14.417 tors. eta vs tors. theta energy: -29.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -264.370008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.370008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.370008 (E_RNA) where: Base-Base interactions energy: -164.980 where: short stacking energy: -82.717 Base-Backbone interact. energy: -0.377 local terms energy: -99.013616 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -21.751 flat angles P-C4'-P energy: -12.795 tors. eta vs tors. theta energy: -21.348 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: 8, replica: 8 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -270.180895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.180895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.180895 (E_RNA) where: Base-Base interactions energy: -180.647 where: short stacking energy: -75.977 Base-Backbone interact. energy: -1.165 local terms energy: -88.368416 where: bonds (distance) C4'-P energy: -19.919 bonds (distance) P-C4' energy: -17.163 flat angles C4'-P-C4' energy: -21.013 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -15.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -113.457344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.457344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.457344 (E_RNA) where: Base-Base interactions energy: -45.741 where: short stacking energy: -38.981 Base-Backbone interact. energy: -0.118 local terms energy: -67.598388 where: bonds (distance) C4'-P energy: -15.080 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -14.050 flat angles P-C4'-P energy: -13.736 tors. eta vs tors. theta energy: -3.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -103.122679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.122679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.122679 (E_RNA) where: Base-Base interactions energy: -45.553 where: short stacking energy: -28.569 Base-Backbone interact. energy: 0.529 local terms energy: -58.098622 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -15.440 flat angles P-C4'-P energy: -10.900 tors. eta vs tors. theta energy: 6.549 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: 6 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -395.393958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.393958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.393958 (E_RNA) where: Base-Base interactions energy: -268.062 where: short stacking energy: -115.879 Base-Backbone interact. energy: -0.126 local terms energy: -127.206043 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -19.201 flat angles C4'-P-C4' energy: -25.672 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -38.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -383.845914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.845914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.845914 (E_RNA) where: Base-Base interactions energy: -268.585 where: short stacking energy: -118.052 Base-Backbone interact. energy: -0.041 local terms energy: -115.219286 where: bonds (distance) C4'-P energy: -19.802 bonds (distance) P-C4' energy: -15.628 flat angles C4'-P-C4' energy: -24.533 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -36.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -374.949871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.949871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.949871 (E_RNA) where: Base-Base interactions energy: -253.813 where: short stacking energy: -121.502 Base-Backbone interact. energy: -0.058 local terms energy: -121.078778 where: bonds (distance) C4'-P energy: -17.304 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -35.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -378.423167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.423167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.423167 (E_RNA) where: Base-Base interactions energy: -258.333 where: short stacking energy: -116.087 Base-Backbone interact. energy: -0.023 local terms energy: -120.067882 where: bonds (distance) C4'-P energy: -19.114 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -35.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -357.450924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.450924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.450924 (E_RNA) where: Base-Base interactions energy: -243.138 where: short stacking energy: -108.651 Base-Backbone interact. energy: -0.149 local terms energy: -114.164488 where: bonds (distance) C4'-P energy: -16.677 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -22.282 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -36.832 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: 6, replica: 5 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -331.123030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.123030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.123030 (E_RNA) where: Base-Base interactions energy: -219.180 where: short stacking energy: -89.029 Base-Backbone interact. energy: -0.031 local terms energy: -111.911584 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -18.249 flat angles C4'-P-C4' energy: -25.909 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -26.924 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: 8 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -260.864020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.864020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.864020 (E_RNA) where: Base-Base interactions energy: -167.584 where: short stacking energy: -74.558 Base-Backbone interact. energy: -0.693 local terms energy: -92.587472 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -15.851 flat angles P-C4'-P energy: -11.271 tors. eta vs tors. theta energy: -17.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -255.372539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.372539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.372539 (E_RNA) where: Base-Base interactions energy: -156.818 where: short stacking energy: -63.992 Base-Backbone interact. energy: -1.002 local terms energy: -97.551981 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -22.150 flat angles P-C4'-P energy: -13.908 tors. eta vs tors. theta energy: -16.197 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: 9, replica: 4 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -130.631693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.631693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.631693 (E_RNA) where: Base-Base interactions energy: -57.692 where: short stacking energy: -40.630 Base-Backbone interact. energy: -0.275 local terms energy: -72.664046 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -19.930 flat angles C4'-P-C4' energy: -16.887 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: -1.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -116.723683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.723683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.723683 (E_RNA) where: Base-Base interactions energy: -47.027 where: short stacking energy: -35.237 Base-Backbone interact. energy: 0.246 local terms energy: -69.942330 where: bonds (distance) C4'-P energy: -16.215 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -21.277 flat angles P-C4'-P energy: -7.380 tors. eta vs tors. theta energy: -6.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -387.184155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.184155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.184155 (E_RNA) where: Base-Base interactions energy: -260.355 where: short stacking energy: -120.150 Base-Backbone interact. energy: -0.930 local terms energy: -125.898838 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -24.684 flat angles P-C4'-P energy: -17.276 tors. eta vs tors. theta energy: -38.473 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: 7 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -387.105578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.105578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.105578 (E_RNA) where: Base-Base interactions energy: -261.397 where: short stacking energy: -118.341 Base-Backbone interact. energy: -0.547 local terms energy: -125.161320 where: bonds (distance) C4'-P energy: -21.612 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -17.793 tors. eta vs tors. theta energy: -34.169 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: 3, replica: 9 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -378.143514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.143514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.143514 (E_RNA) where: Base-Base interactions energy: -263.004 where: short stacking energy: -116.098 Base-Backbone interact. energy: -0.127 local terms energy: -115.013037 where: bonds (distance) C4'-P energy: -17.241 bonds (distance) P-C4' energy: -18.509 flat angles C4'-P-C4' energy: -25.050 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -35.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -372.286780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.286780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.286780 (E_RNA) where: Base-Base interactions energy: -251.569 where: short stacking energy: -111.681 Base-Backbone interact. energy: 0.674 local terms energy: -121.391412 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -26.916 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -29.504 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: 5, replica: 10 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -368.309849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.309849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.309849 (E_RNA) where: Base-Base interactions energy: -244.737 where: short stacking energy: -103.894 Base-Backbone interact. energy: 0.460 local terms energy: -124.032175 where: bonds (distance) C4'-P energy: -22.403 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -32.720 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: 6, replica: 5 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -334.302824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.302824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.302824 (E_RNA) where: Base-Base interactions energy: -218.867 where: short stacking energy: -94.102 Base-Backbone interact. energy: -0.082 local terms energy: -115.354013 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -23.800 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -27.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -256.501424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.501424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.501424 (E_RNA) where: Base-Base interactions energy: -178.712 where: short stacking energy: -66.147 Base-Backbone interact. energy: -0.166 local terms energy: -77.622923 where: bonds (distance) C4'-P energy: -14.438 bonds (distance) P-C4' energy: -15.565 flat angles C4'-P-C4' energy: -20.611 flat angles P-C4'-P energy: -13.248 tors. eta vs tors. theta energy: -13.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -252.713689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.713689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.713689 (E_RNA) where: Base-Base interactions energy: -173.086 where: short stacking energy: -68.552 Base-Backbone interact. energy: 2.594 local terms energy: -82.222072 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -18.550 flat angles P-C4'-P energy: -6.999 tors. eta vs tors. theta energy: -12.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -124.113639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.113639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.113639 (E_RNA) where: Base-Base interactions energy: -46.093 where: short stacking energy: -46.732 Base-Backbone interact. energy: -1.181 local terms energy: -76.839257 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -21.767 flat angles C4'-P-C4' energy: -16.952 flat angles P-C4'-P energy: -14.362 tors. eta vs tors. theta energy: -0.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -108.527870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.527870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.527870 (E_RNA) where: Base-Base interactions energy: -47.342 where: short stacking energy: -27.182 Base-Backbone interact. energy: -0.635 local terms energy: -60.551154 where: bonds (distance) C4'-P energy: -13.073 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -18.555 flat angles P-C4'-P energy: -13.188 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: 1, replica: 7 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -383.421250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.421250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.421250 (E_RNA) where: Base-Base interactions energy: -259.524 where: short stacking energy: -112.015 Base-Backbone interact. energy: -0.043 local terms energy: -123.853759 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -21.727 flat angles C4'-P-C4' energy: -26.182 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -32.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -377.059950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.059950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.059950 (E_RNA) where: Base-Base interactions energy: -256.169 where: short stacking energy: -115.970 Base-Backbone interact. energy: -0.111 local terms energy: -120.780432 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -23.864 flat angles P-C4'-P energy: -14.574 tors. eta vs tors. theta energy: -35.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -366.996054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.996054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.996054 (E_RNA) where: Base-Base interactions energy: -253.223 where: short stacking energy: -110.168 Base-Backbone interact. energy: -0.818 local terms energy: -112.955269 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -13.728 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -29.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -376.939624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.939624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.939624 (E_RNA) where: Base-Base interactions energy: -251.632 where: short stacking energy: -119.274 Base-Backbone interact. energy: -1.225 local terms energy: -124.081996 where: bonds (distance) C4'-P energy: -19.671 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -16.075 tors. eta vs tors. theta energy: -35.013 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: 10 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -351.221179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.221179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.221179 (E_RNA) where: Base-Base interactions energy: -233.579 where: short stacking energy: -101.634 Base-Backbone interact. energy: -0.136 local terms energy: -117.506158 where: bonds (distance) C4'-P energy: -19.125 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -26.557 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -26.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -309.789049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.789049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.789049 (E_RNA) where: Base-Base interactions energy: -207.809 where: short stacking energy: -79.502 Base-Backbone interact. energy: -0.002 local terms energy: -101.977944 where: bonds (distance) C4'-P energy: -17.519 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -20.915 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -24.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -255.600977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.600977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.600977 (E_RNA) where: Base-Base interactions energy: -173.987 where: short stacking energy: -66.620 Base-Backbone interact. energy: -1.927 local terms energy: -79.686665 where: bonds (distance) C4'-P energy: -18.818 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -16.799 flat angles P-C4'-P energy: -10.511 tors. eta vs tors. theta energy: -9.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -227.634169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.634169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.634169 (E_RNA) where: Base-Base interactions energy: -137.297 where: short stacking energy: -54.128 Base-Backbone interact. energy: -0.683 local terms energy: -89.654027 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -16.910 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -11.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -123.911614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.911614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.911614 (E_RNA) where: Base-Base interactions energy: -48.045 where: short stacking energy: -47.464 Base-Backbone interact. energy: 0.327 local terms energy: -76.193002 where: bonds (distance) C4'-P energy: -17.275 bonds (distance) P-C4' energy: -17.519 flat angles C4'-P-C4' energy: -17.692 flat angles P-C4'-P energy: -14.546 tors. eta vs tors. theta energy: -9.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -114.032908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.032908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.032908 (E_RNA) where: Base-Base interactions energy: -35.825 where: short stacking energy: -24.710 Base-Backbone interact. energy: -1.034 local terms energy: -77.174232 where: bonds (distance) C4'-P energy: -14.675 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -19.443 flat angles P-C4'-P energy: -14.194 tors. eta vs tors. theta energy: -7.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -378.355004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.355004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.355004 (E_RNA) where: Base-Base interactions energy: -256.192 where: short stacking energy: -110.118 Base-Backbone interact. energy: -0.901 local terms energy: -121.262292 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -25.743 flat angles P-C4'-P energy: -14.984 tors. eta vs tors. theta energy: -34.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -384.164786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.164786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.164786 (E_RNA) where: Base-Base interactions energy: -260.182 where: short stacking energy: -124.025 Base-Backbone interact. energy: -0.082 local terms energy: -123.900703 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -38.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -361.750703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.750703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.750703 (E_RNA) where: Base-Base interactions energy: -247.830 where: short stacking energy: -107.904 Base-Backbone interact. energy: -0.479 local terms energy: -113.442545 where: bonds (distance) C4'-P energy: -15.624 bonds (distance) P-C4' energy: -22.160 flat angles C4'-P-C4' energy: -24.772 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -33.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -372.126742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.126742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.126742 (E_RNA) where: Base-Base interactions energy: -246.123 where: short stacking energy: -106.855 Base-Backbone interact. energy: -0.726 local terms energy: -125.278641 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -23.745 flat angles P-C4'-P energy: -13.985 tors. eta vs tors. theta energy: -37.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -361.567880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.567880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.567880 (E_RNA) where: Base-Base interactions energy: -251.295 where: short stacking energy: -112.026 Base-Backbone interact. energy: -0.418 local terms energy: -109.855015 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -18.056 flat angles C4'-P-C4' energy: -24.129 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -33.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -319.641239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.641239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.641239 (E_RNA) where: Base-Base interactions energy: -216.005 where: short stacking energy: -93.084 Base-Backbone interact. energy: -0.384 local terms energy: -103.252208 where: bonds (distance) C4'-P energy: -19.138 bonds (distance) P-C4' energy: -20.113 flat angles C4'-P-C4' energy: -20.656 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -26.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -294.078606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.078606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.078606 (E_RNA) where: Base-Base interactions energy: -204.741 where: short stacking energy: -78.274 Base-Backbone interact. energy: -0.122 local terms energy: -89.215399 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -14.883 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -21.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -258.409630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.409630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.409630 (E_RNA) where: Base-Base interactions energy: -166.633 where: short stacking energy: -72.920 Base-Backbone interact. energy: -0.292 local terms energy: -91.484353 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -19.860 flat angles C4'-P-C4' energy: -16.408 flat angles P-C4'-P energy: -12.793 tors. eta vs tors. theta energy: -20.854 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: 9, replica: 2 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -109.404952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.404952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.404952 (E_RNA) where: Base-Base interactions energy: -38.574 where: short stacking energy: -28.510 Base-Backbone interact. energy: -0.891 local terms energy: -69.939490 where: bonds (distance) C4'-P energy: -19.562 bonds (distance) P-C4' energy: -21.761 flat angles C4'-P-C4' energy: -19.574 flat angles P-C4'-P energy: -11.419 tors. eta vs tors. theta energy: 2.376 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: 4 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -108.208052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.208052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.208052 (E_RNA) where: Base-Base interactions energy: -45.247 where: short stacking energy: -39.302 Base-Backbone interact. energy: 0.862 local terms energy: -63.823073 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -16.000 flat angles P-C4'-P energy: -5.867 tors. eta vs tors. theta energy: 1.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -379.592386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.592386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.592386 (E_RNA) where: Base-Base interactions energy: -255.390 where: short stacking energy: -116.207 Base-Backbone interact. energy: -0.007 local terms energy: -124.195135 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -21.245 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -35.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -386.454330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.454330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.454330 (E_RNA) where: Base-Base interactions energy: -266.884 where: short stacking energy: -118.483 Base-Backbone interact. energy: -0.006 local terms energy: -119.563716 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -20.846 flat angles C4'-P-C4' energy: -26.234 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -34.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -378.873607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.873607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.873607 (E_RNA) where: Base-Base interactions energy: -254.622 where: short stacking energy: -115.694 Base-Backbone interact. energy: -0.768 local terms energy: -123.483251 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -22.965 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -36.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -367.232575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.232575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.232575 (E_RNA) where: Base-Base interactions energy: -247.543 where: short stacking energy: -112.480 Base-Backbone interact. energy: -0.173 local terms energy: -119.516094 where: bonds (distance) C4'-P energy: -17.040 bonds (distance) P-C4' energy: -18.595 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -34.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -344.594150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.594150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.594150 (E_RNA) where: Base-Base interactions energy: -238.328 where: short stacking energy: -96.673 Base-Backbone interact. energy: -0.391 local terms energy: -105.875028 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -24.267 flat angles P-C4'-P energy: -10.967 tors. eta vs tors. theta energy: -25.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -353.154883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.154883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.154883 (E_RNA) where: Base-Base interactions energy: -245.056 where: short stacking energy: -111.504 Base-Backbone interact. energy: 0.471 local terms energy: -108.569192 where: bonds (distance) C4'-P energy: -18.832 bonds (distance) P-C4' energy: -14.864 flat angles C4'-P-C4' energy: -24.679 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -34.702 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: 1 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -272.834465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.834465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.834465 (E_RNA) where: Base-Base interactions energy: -183.454 where: short stacking energy: -70.598 Base-Backbone interact. energy: -0.295 local terms energy: -89.085760 where: bonds (distance) C4'-P energy: -15.698 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -24.114 flat angles P-C4'-P energy: -14.809 tors. eta vs tors. theta energy: -16.500 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: 8, replica: 8 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -241.726009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.726009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.726009 (E_RNA) where: Base-Base interactions energy: -155.578 where: short stacking energy: -74.940 Base-Backbone interact. energy: -0.848 local terms energy: -85.300446 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -15.846 flat angles C4'-P-C4' energy: -13.095 flat angles P-C4'-P energy: -14.395 tors. eta vs tors. theta energy: -22.185 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: 4 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -118.307008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.307008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.307008 (E_RNA) where: Base-Base interactions energy: -45.839 where: short stacking energy: -37.467 Base-Backbone interact. energy: -1.506 local terms energy: -70.962222 where: bonds (distance) C4'-P energy: -19.340 bonds (distance) P-C4' energy: -19.348 flat angles C4'-P-C4' energy: -19.765 flat angles P-C4'-P energy: -11.267 tors. eta vs tors. theta energy: -1.243 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: 10, replica: 2 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -105.963289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.963289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.963289 (E_RNA) where: Base-Base interactions energy: -48.347 where: short stacking energy: -28.482 Base-Backbone interact. energy: -0.401 local terms energy: -57.215412 where: bonds (distance) C4'-P energy: -17.337 bonds (distance) P-C4' energy: -16.081 flat angles C4'-P-C4' energy: -16.681 flat angles P-C4'-P energy: -9.041 tors. eta vs tors. theta energy: 1.923 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: 473 Temperature: 0.900000 Total energy: -391.823530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.823530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.823530 (E_RNA) where: Base-Base interactions energy: -269.261 where: short stacking energy: -111.097 Base-Backbone interact. energy: -0.680 local terms energy: -121.882539 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -22.452 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -33.310 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: 3 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -385.931807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.931807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.931807 (E_RNA) where: Base-Base interactions energy: -264.118 where: short stacking energy: -123.667 Base-Backbone interact. energy: 1.157 local terms energy: -122.970344 where: bonds (distance) C4'-P energy: -22.751 bonds (distance) P-C4' energy: -19.621 flat angles C4'-P-C4' energy: -23.535 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -37.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -383.024108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.024108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.024108 (E_RNA) where: Base-Base interactions energy: -267.280 where: short stacking energy: -119.563 Base-Backbone interact. energy: -0.232 local terms energy: -115.511620 where: bonds (distance) C4'-P energy: -14.786 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -24.031 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -37.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -383.144550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.144550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.144550 (E_RNA) where: Base-Base interactions energy: -257.660 where: short stacking energy: -120.080 Base-Backbone interact. energy: -0.139 local terms energy: -125.345684 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -23.060 flat angles P-C4'-P energy: -13.835 tors. eta vs tors. theta energy: -38.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -340.158226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.158226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.158226 (E_RNA) where: Base-Base interactions energy: -229.439 where: short stacking energy: -90.745 Base-Backbone interact. energy: -0.656 local terms energy: -110.062907 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -17.671 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -27.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -351.531566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.531566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.531566 (E_RNA) where: Base-Base interactions energy: -236.224 where: short stacking energy: -99.528 Base-Backbone interact. energy: -0.107 local terms energy: -115.200618 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -23.385 flat angles P-C4'-P energy: -14.176 tors. eta vs tors. theta energy: -30.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -267.792285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.792285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.792285 (E_RNA) where: Base-Base interactions energy: -186.605 where: short stacking energy: -73.627 Base-Backbone interact. energy: 0.116 local terms energy: -81.303432 where: bonds (distance) C4'-P energy: -15.441 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -20.485 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -8.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -259.690586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.690586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.690586 (E_RNA) where: Base-Base interactions energy: -172.885 where: short stacking energy: -59.135 Base-Backbone interact. energy: 1.550 local terms energy: -88.355184 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -20.945 flat angles C4'-P-C4' energy: -20.297 flat angles P-C4'-P energy: -14.045 tors. eta vs tors. theta energy: -12.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -117.885505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.885505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.885505 (E_RNA) where: Base-Base interactions energy: -48.687 where: short stacking energy: -48.602 Base-Backbone interact. energy: 0.652 local terms energy: -69.850372 where: bonds (distance) C4'-P energy: -14.023 bonds (distance) P-C4' energy: -16.744 flat angles C4'-P-C4' energy: -20.704 flat angles P-C4'-P energy: -10.528 tors. eta vs tors. theta energy: -7.851 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: 2 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -144.345687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.345687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.345687 (E_RNA) where: Base-Base interactions energy: -75.496 where: short stacking energy: -40.695 Base-Backbone interact. energy: -0.470 local terms energy: -68.378816 where: bonds (distance) C4'-P energy: -11.230 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -15.651 flat angles P-C4'-P energy: -12.849 tors. eta vs tors. theta energy: -4.502 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: 1, replica: 7 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -393.456945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.456945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.456945 (E_RNA) where: Base-Base interactions energy: -258.950 where: short stacking energy: -118.562 Base-Backbone interact. energy: -0.274 local terms energy: -134.233207 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -39.664 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: 3 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -381.409119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.409119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.409119 (E_RNA) where: Base-Base interactions energy: -258.913 where: short stacking energy: -113.803 Base-Backbone interact. energy: -0.604 local terms energy: -121.891619 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -26.176 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -35.379 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: 6 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -378.920681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.920681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.920681 (E_RNA) where: Base-Base interactions energy: -260.669 where: short stacking energy: -113.114 Base-Backbone interact. energy: 1.011 local terms energy: -119.262459 where: bonds (distance) C4'-P energy: -18.669 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -25.302 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -33.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -363.170528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.170528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.170528 (E_RNA) where: Base-Base interactions energy: -252.600 where: short stacking energy: -112.835 Base-Backbone interact. energy: -0.004 local terms energy: -110.566551 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -15.045 flat angles C4'-P-C4' energy: -24.109 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -33.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -359.353403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.353403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.353403 (E_RNA) where: Base-Base interactions energy: -245.626 where: short stacking energy: -105.760 Base-Backbone interact. energy: 1.104 local terms energy: -114.831313 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -15.695 flat angles C4'-P-C4' energy: -23.648 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -32.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -322.038344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.038344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.038344 (E_RNA) where: Base-Base interactions energy: -228.792 where: short stacking energy: -93.017 Base-Backbone interact. energy: -0.322 local terms energy: -92.924074 where: bonds (distance) C4'-P energy: -16.794 bonds (distance) P-C4' energy: -14.863 flat angles C4'-P-C4' energy: -23.713 flat angles P-C4'-P energy: -10.983 tors. eta vs tors. theta energy: -26.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -288.468370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.468370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.468370 (E_RNA) where: Base-Base interactions energy: -200.751 where: short stacking energy: -80.517 Base-Backbone interact. energy: 2.338 local terms energy: -90.055239 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -17.090 flat angles C4'-P-C4' energy: -20.554 flat angles P-C4'-P energy: -12.344 tors. eta vs tors. theta energy: -16.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -184.167086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.167086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.167086 (E_RNA) where: Base-Base interactions energy: -111.321 where: short stacking energy: -53.199 Base-Backbone interact. energy: 0.312 local terms energy: -73.157546 where: bonds (distance) C4'-P energy: -16.927 bonds (distance) P-C4' energy: -21.169 flat angles C4'-P-C4' energy: -10.844 flat angles P-C4'-P energy: -12.645 tors. eta vs tors. theta energy: -11.572 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: 9, replica: 2 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -120.418144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.418144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.418144 (E_RNA) where: Base-Base interactions energy: -44.268 where: short stacking energy: -40.128 Base-Backbone interact. energy: -0.976 local terms energy: -75.174098 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -20.412 flat angles P-C4'-P energy: -9.085 tors. eta vs tors. theta energy: -4.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -100.288757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.288757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.288757 (E_RNA) where: Base-Base interactions energy: -41.550 where: short stacking energy: -31.285 Base-Backbone interact. energy: 6.463 local terms energy: -65.201114 where: bonds (distance) C4'-P energy: -18.400 bonds (distance) P-C4' energy: -18.189 flat angles C4'-P-C4' energy: -15.260 flat angles P-C4'-P energy: -15.223 tors. eta vs tors. theta energy: 1.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -391.052583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.052583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.052583 (E_RNA) where: Base-Base interactions energy: -260.308 where: short stacking energy: -109.241 Base-Backbone interact. energy: -0.000 local terms energy: -130.743925 where: bonds (distance) C4'-P energy: -24.966 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -37.611 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: 475 Temperature: 0.950000 Total energy: -390.114079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.114079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.114079 (E_RNA) where: Base-Base interactions energy: -265.724 where: short stacking energy: -111.849 Base-Backbone interact. energy: -0.082 local terms energy: -124.308351 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -21.857 flat angles C4'-P-C4' energy: -26.307 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -34.113 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: 3 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -365.638284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.638284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.638284 (E_RNA) where: Base-Base interactions energy: -244.041 where: short stacking energy: -106.838 Base-Backbone interact. energy: -0.028 local terms energy: -121.569131 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -24.682 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -31.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -355.292468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.292468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.292468 (E_RNA) where: Base-Base interactions energy: -239.947 where: short stacking energy: -104.795 Base-Backbone interact. energy: -0.088 local terms energy: -115.257703 where: bonds (distance) C4'-P energy: -22.705 bonds (distance) P-C4' energy: -22.332 flat angles C4'-P-C4' energy: -21.609 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -30.266 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: 9 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -351.743008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.743008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.743008 (E_RNA) where: Base-Base interactions energy: -234.726 where: short stacking energy: -108.851 Base-Backbone interact. energy: -0.054 local terms energy: -116.963187 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -18.770 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -33.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -331.399447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.399447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.399447 (E_RNA) where: Base-Base interactions energy: -231.196 where: short stacking energy: -86.010 Base-Backbone interact. energy: -0.272 local terms energy: -99.931249 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -11.639 flat angles C4'-P-C4' energy: -22.948 flat angles P-C4'-P energy: -14.596 tors. eta vs tors. theta energy: -26.212 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: 475 Temperature: 1.200000 Total energy: -264.684536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.684536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.684536 (E_RNA) where: Base-Base interactions energy: -166.103 where: short stacking energy: -74.496 Base-Backbone interact. energy: 0.157 local terms energy: -98.738435 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -20.960 flat angles P-C4'-P energy: -12.237 tors. eta vs tors. theta energy: -14.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -129.879335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.879335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.879335 (E_RNA) where: Base-Base interactions energy: -54.193 where: short stacking energy: -47.647 Base-Backbone interact. energy: -0.315 local terms energy: -75.371706 where: bonds (distance) C4'-P energy: -17.483 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -22.950 flat angles P-C4'-P energy: -9.156 tors. eta vs tors. theta energy: -6.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -195.546057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.546057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.546057 (E_RNA) where: Base-Base interactions energy: -115.103 where: short stacking energy: -50.996 Base-Backbone interact. energy: -1.260 local terms energy: -79.183407 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -15.531 flat angles C4'-P-C4' energy: -21.410 flat angles P-C4'-P energy: -13.845 tors. eta vs tors. theta energy: -8.031 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: 4 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -110.934592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.934592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.934592 (E_RNA) where: Base-Base interactions energy: -36.795 where: short stacking energy: -30.839 Base-Backbone interact. energy: -0.472 local terms energy: -73.667494 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -18.945 flat angles P-C4'-P energy: -9.536 tors. eta vs tors. theta energy: -1.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -393.243614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.243614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.243614 (E_RNA) where: Base-Base interactions energy: -256.751 where: short stacking energy: -115.158 Base-Backbone interact. energy: -0.634 local terms energy: -135.858483 where: bonds (distance) C4'-P energy: -24.121 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -36.161 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: 2, replica: 6 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -379.749697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.749697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.749697 (E_RNA) where: Base-Base interactions energy: -257.710 where: short stacking energy: -109.064 Base-Backbone interact. energy: -0.065 local terms energy: -121.974339 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -22.900 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -35.805 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: 10 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -361.458896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.458896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.458896 (E_RNA) where: Base-Base interactions energy: -235.824 where: short stacking energy: -107.426 Base-Backbone interact. energy: -0.005 local terms energy: -125.630121 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -26.365 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -32.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -363.305869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.305869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.305869 (E_RNA) where: Base-Base interactions energy: -248.496 where: short stacking energy: -113.021 Base-Backbone interact. energy: -1.488 local terms energy: -113.322303 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -24.150 flat angles P-C4'-P energy: -12.054 tors. eta vs tors. theta energy: -31.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -342.474681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.474681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.474681 (E_RNA) where: Base-Base interactions energy: -234.088 where: short stacking energy: -98.868 Base-Backbone interact. energy: -0.192 local terms energy: -108.194085 where: bonds (distance) C4'-P energy: -18.976 bonds (distance) P-C4' energy: -17.886 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -29.595 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: 6, replica: 9 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -356.875994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.875994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.875994 (E_RNA) where: Base-Base interactions energy: -238.562 where: short stacking energy: -105.582 Base-Backbone interact. energy: -0.601 local terms energy: -117.713074 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -24.193 flat angles P-C4'-P energy: -16.747 tors. eta vs tors. theta energy: -30.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -269.799345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.799345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.799345 (E_RNA) where: Base-Base interactions energy: -176.477 where: short stacking energy: -69.863 Base-Backbone interact. energy: -0.380 local terms energy: -92.941682 where: bonds (distance) C4'-P energy: -18.613 bonds (distance) P-C4' energy: -17.110 flat angles C4'-P-C4' energy: -25.195 flat angles P-C4'-P energy: -9.516 tors. eta vs tors. theta energy: -22.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -150.771762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.771762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.771762 (E_RNA) where: Base-Base interactions energy: -69.267 where: short stacking energy: -54.203 Base-Backbone interact. energy: 0.329 local terms energy: -81.833853 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -18.186 flat angles P-C4'-P energy: -11.354 tors. eta vs tors. theta energy: -9.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -115.242971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.242971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.242971 (E_RNA) where: Base-Base interactions energy: -42.671 where: short stacking energy: -33.535 Base-Backbone interact. energy: 0.364 local terms energy: -72.936547 where: bonds (distance) C4'-P energy: -19.234 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -19.470 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: 0.197 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: 8 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -217.036614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.036614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.036614 (E_RNA) where: Base-Base interactions energy: -122.744 where: short stacking energy: -60.857 Base-Backbone interact. energy: -0.024 local terms energy: -94.267764 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -19.418 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -13.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -401.405471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.405471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.405471 (E_RNA) where: Base-Base interactions energy: -271.267 where: short stacking energy: -124.140 Base-Backbone interact. energy: -0.165 local terms energy: -129.972971 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -25.731 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -38.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -380.800882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.800882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.800882 (E_RNA) where: Base-Base interactions energy: -259.707 where: short stacking energy: -114.156 Base-Backbone interact. energy: -0.011 local terms energy: -121.082921 where: bonds (distance) C4'-P energy: -18.443 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -25.601 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -33.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -384.360408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.360408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.360408 (E_RNA) where: Base-Base interactions energy: -268.273 where: short stacking energy: -116.673 Base-Backbone interact. energy: -1.286 local terms energy: -114.801689 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -13.296 flat angles C4'-P-C4' energy: -26.018 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -34.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -367.284116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.284116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.284116 (E_RNA) where: Base-Base interactions energy: -256.194 where: short stacking energy: -117.947 Base-Backbone interact. energy: -0.009 local terms energy: -111.081299 where: bonds (distance) C4'-P energy: -15.712 bonds (distance) P-C4' energy: -16.757 flat angles C4'-P-C4' energy: -24.574 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -34.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -338.596394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.596394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.596394 (E_RNA) where: Base-Base interactions energy: -231.622 where: short stacking energy: -94.855 Base-Backbone interact. energy: -0.452 local terms energy: -106.522821 where: bonds (distance) C4'-P energy: -15.032 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -17.828 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -32.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -362.138644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.138644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.138644 (E_RNA) where: Base-Base interactions energy: -252.864 where: short stacking energy: -101.406 Base-Backbone interact. energy: -0.097 local terms energy: -109.177471 where: bonds (distance) C4'-P energy: -14.543 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -22.468 flat angles P-C4'-P energy: -16.360 tors. eta vs tors. theta energy: -31.180 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: 1 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -273.595218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.595218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.595218 (E_RNA) where: Base-Base interactions energy: -179.412 where: short stacking energy: -84.937 Base-Backbone interact. energy: -0.118 local terms energy: -94.065412 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -14.637 flat angles C4'-P-C4' energy: -23.510 flat angles P-C4'-P energy: -13.642 tors. eta vs tors. theta energy: -23.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -143.339661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.339661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.339661 (E_RNA) where: Base-Base interactions energy: -70.583 where: short stacking energy: -44.629 Base-Backbone interact. energy: -1.977 local terms energy: -70.778828 where: bonds (distance) C4'-P energy: -16.555 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -21.312 flat angles P-C4'-P energy: -7.461 tors. eta vs tors. theta energy: -1.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -112.647026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.647026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.647026 (E_RNA) where: Base-Base interactions energy: -44.133 where: short stacking energy: -42.963 Base-Backbone interact. energy: -0.334 local terms energy: -68.179914 where: bonds (distance) C4'-P energy: -14.161 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -15.608 flat angles P-C4'-P energy: -12.638 tors. eta vs tors. theta energy: -6.266 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: 8 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -170.247895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.247895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.247895 (E_RNA) where: Base-Base interactions energy: -89.637 where: short stacking energy: -53.009 Base-Backbone interact. energy: -1.625 local terms energy: -78.986275 where: bonds (distance) C4'-P energy: -17.654 bonds (distance) P-C4' energy: -19.481 flat angles C4'-P-C4' energy: -19.835 flat angles P-C4'-P energy: -10.838 tors. eta vs tors. theta energy: -11.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -395.657189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.657189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.657189 (E_RNA) where: Base-Base interactions energy: -263.667 where: short stacking energy: -124.027 Base-Backbone interact. energy: -0.224 local terms energy: -131.766164 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -26.664 flat angles P-C4'-P energy: -18.083 tors. eta vs tors. theta energy: -39.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -387.267994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.267994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.267994 (E_RNA) where: Base-Base interactions energy: -263.459 where: short stacking energy: -120.897 Base-Backbone interact. energy: -0.280 local terms energy: -123.529089 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -20.022 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -38.638 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: 3, replica: 10 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -378.818620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.818620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.818620 (E_RNA) where: Base-Base interactions energy: -257.346 where: short stacking energy: -120.589 Base-Backbone interact. energy: -0.063 local terms energy: -121.409566 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -18.275 flat angles C4'-P-C4' energy: -27.279 flat angles P-C4'-P energy: -13.167 tors. eta vs tors. theta energy: -38.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -376.337760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.337760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.337760 (E_RNA) where: Base-Base interactions energy: -256.571 where: short stacking energy: -117.705 Base-Backbone interact. energy: -0.217 local terms energy: -119.549579 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -21.602 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -36.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -357.264782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.264782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.264782 (E_RNA) where: Base-Base interactions energy: -247.649 where: short stacking energy: -111.340 Base-Backbone interact. energy: -0.740 local terms energy: -108.876139 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -18.205 flat angles C4'-P-C4' energy: -22.018 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: -34.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -330.076740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.076740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.076740 (E_RNA) where: Base-Base interactions energy: -225.962 where: short stacking energy: -93.123 Base-Backbone interact. energy: -0.581 local terms energy: -103.533473 where: bonds (distance) C4'-P energy: -14.775 bonds (distance) P-C4' energy: -23.231 flat angles C4'-P-C4' energy: -24.117 flat angles P-C4'-P energy: -11.562 tors. eta vs tors. theta energy: -29.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -284.797456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.797456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.797456 (E_RNA) where: Base-Base interactions energy: -184.096 where: short stacking energy: -76.855 Base-Backbone interact. energy: -0.228 local terms energy: -100.472983 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -19.575 flat angles P-C4'-P energy: -9.230 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: 4 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -136.830933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.830933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.830933 (E_RNA) where: Base-Base interactions energy: -61.024 where: short stacking energy: -35.518 Base-Backbone interact. energy: 0.248 local terms energy: -76.054489 where: bonds (distance) C4'-P energy: -20.189 bonds (distance) P-C4' energy: -22.403 flat angles C4'-P-C4' energy: -21.525 flat angles P-C4'-P energy: -11.529 tors. eta vs tors. theta energy: -0.409 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: 9, replica: 8 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -111.956896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.956896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.956896 (E_RNA) where: Base-Base interactions energy: -43.709 where: short stacking energy: -42.297 Base-Backbone interact. energy: -0.321 local terms energy: -67.927118 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -17.656 flat angles P-C4'-P energy: -4.363 tors. eta vs tors. theta energy: -4.248 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: 10, replica: 2 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -114.155396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.155396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.155396 (E_RNA) where: Base-Base interactions energy: -48.485 where: short stacking energy: -35.622 Base-Backbone interact. energy: -0.132 local terms energy: -65.538716 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -13.223 flat angles P-C4'-P energy: -4.945 tors. eta vs tors. theta energy: -2.549 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: 479 Temperature: 0.900000 Total energy: -404.088168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.088168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.088168 (E_RNA) where: Base-Base interactions energy: -271.784 where: short stacking energy: -122.411 Base-Backbone interact. energy: -0.889 local terms energy: -131.415665 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -37.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -399.871916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.871916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.871916 (E_RNA) where: Base-Base interactions energy: -273.895 where: short stacking energy: -122.290 Base-Backbone interact. energy: 0.285 local terms energy: -126.261827 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -31.541 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: 3, replica: 6 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -378.711618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.711618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.711618 (E_RNA) where: Base-Base interactions energy: -254.746 where: short stacking energy: -109.702 Base-Backbone interact. energy: -0.008 local terms energy: -123.957477 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -22.486 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -35.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -362.733904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.733904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.733904 (E_RNA) where: Base-Base interactions energy: -253.668 where: short stacking energy: -109.169 Base-Backbone interact. energy: -0.055 local terms energy: -109.010751 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -19.080 flat angles C4'-P-C4' energy: -21.175 flat angles P-C4'-P energy: -14.293 tors. eta vs tors. theta energy: -33.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -366.489749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.489749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.489749 (E_RNA) where: Base-Base interactions energy: -250.280 where: short stacking energy: -112.300 Base-Backbone interact. energy: 0.922 local terms energy: -117.131205 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -24.055 flat angles P-C4'-P energy: -13.956 tors. eta vs tors. theta energy: -37.455 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: 6, replica: 5 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -323.630872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.630872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.630872 (E_RNA) where: Base-Base interactions energy: -230.841 where: short stacking energy: -93.096 Base-Backbone interact. energy: -0.058 local terms energy: -92.731100 where: bonds (distance) C4'-P energy: -18.414 bonds (distance) P-C4' energy: -7.396 flat angles C4'-P-C4' energy: -23.799 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -26.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -259.072451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.072451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.072451 (E_RNA) where: Base-Base interactions energy: -168.529 where: short stacking energy: -75.282 Base-Backbone interact. energy: 0.664 local terms energy: -91.206983 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -19.107 flat angles P-C4'-P energy: -13.337 tors. eta vs tors. theta energy: -22.078 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: 8, replica: 8 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -144.426651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.426651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.426651 (E_RNA) where: Base-Base interactions energy: -65.214 where: short stacking energy: -39.026 Base-Backbone interact. energy: -0.625 local terms energy: -78.587638 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -20.574 flat angles C4'-P-C4' energy: -22.440 flat angles P-C4'-P energy: -9.052 tors. eta vs tors. theta energy: -5.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -113.963612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.963612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.963612 (E_RNA) where: Base-Base interactions energy: -41.526 where: short stacking energy: -39.214 Base-Backbone interact. energy: -0.272 local terms energy: -72.165949 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -17.883 flat angles P-C4'-P energy: -10.698 tors. eta vs tors. theta energy: -0.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -96.835727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.835727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.835727 (E_RNA) where: Base-Base interactions energy: -45.327 where: short stacking energy: -31.142 Base-Backbone interact. energy: 0.373 local terms energy: -51.881962 where: bonds (distance) C4'-P energy: -17.024 bonds (distance) P-C4' energy: -15.328 flat angles C4'-P-C4' energy: -14.715 flat angles P-C4'-P energy: -6.474 tors. eta vs tors. theta energy: 1.659 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: 1, replica: 10 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -396.149050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.149050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.149050 (E_RNA) where: Base-Base interactions energy: -269.394 where: short stacking energy: -120.080 Base-Backbone interact. energy: -0.003 local terms energy: -126.751504 where: bonds (distance) C4'-P energy: -16.704 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -28.574 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -38.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -388.898345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.898345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.898345 (E_RNA) where: Base-Base interactions energy: -270.188 where: short stacking energy: -121.699 Base-Backbone interact. energy: 0.195 local terms energy: -118.904645 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -22.853 flat angles P-C4'-P energy: -14.659 tors. eta vs tors. theta energy: -34.397 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: 6 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -379.591064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.591064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.591064 (E_RNA) where: Base-Base interactions energy: -258.756 where: short stacking energy: -119.411 Base-Backbone interact. energy: -1.049 local terms energy: -119.785379 where: bonds (distance) C4'-P energy: -16.887 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -35.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -366.334394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.334394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.334394 (E_RNA) where: Base-Base interactions energy: -250.947 where: short stacking energy: -106.628 Base-Backbone interact. energy: -0.524 local terms energy: -114.863774 where: bonds (distance) C4'-P energy: -19.516 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -23.622 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -33.449 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: 5 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -330.728636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.728636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.728636 (E_RNA) where: Base-Base interactions energy: -223.557 where: short stacking energy: -92.617 Base-Backbone interact. energy: 1.782 local terms energy: -108.952945 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -18.531 flat angles C4'-P-C4' energy: -23.674 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -26.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -370.417578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.417578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.417578 (E_RNA) where: Base-Base interactions energy: -253.364 where: short stacking energy: -115.934 Base-Backbone interact. energy: -0.017 local terms energy: -117.036529 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -16.580 flat angles C4'-P-C4' energy: -23.674 flat angles P-C4'-P energy: -15.063 tors. eta vs tors. theta energy: -39.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -240.136315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.136315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.136315 (E_RNA) where: Base-Base interactions energy: -162.762 where: short stacking energy: -68.054 Base-Backbone interact. energy: -0.359 local terms energy: -77.015624 where: bonds (distance) C4'-P energy: -18.632 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -17.496 flat angles P-C4'-P energy: -12.703 tors. eta vs tors. theta energy: -5.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -128.971907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.971907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.971907 (E_RNA) where: Base-Base interactions energy: -65.719 where: short stacking energy: -44.201 Base-Backbone interact. energy: -0.272 local terms energy: -62.980942 where: bonds (distance) C4'-P energy: -18.575 bonds (distance) P-C4' energy: -20.156 flat angles C4'-P-C4' energy: -13.686 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: 4.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -126.313496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.313496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.313496 (E_RNA) where: Base-Base interactions energy: -61.779 where: short stacking energy: -38.262 Base-Backbone interact. energy: -0.170 local terms energy: -64.364629 where: bonds (distance) C4'-P energy: -12.564 bonds (distance) P-C4' energy: -19.562 flat angles C4'-P-C4' energy: -15.383 flat angles P-C4'-P energy: -14.885 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: 2 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -106.822991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.822991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.822991 (E_RNA) where: Base-Base interactions energy: -39.509 where: short stacking energy: -31.685 Base-Backbone interact. energy: -0.649 local terms energy: -66.665265 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -18.849 flat angles P-C4'-P energy: -9.966 tors. eta vs tors. theta energy: 2.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -395.305326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.305326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.305326 (E_RNA) where: Base-Base interactions energy: -272.620 where: short stacking energy: -120.348 Base-Backbone interact. energy: -0.488 local terms energy: -122.197118 where: bonds (distance) C4'-P energy: -18.572 bonds (distance) P-C4' energy: -21.606 flat angles C4'-P-C4' energy: -26.385 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -35.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -382.396817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.396817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.396817 (E_RNA) where: Base-Base interactions energy: -268.115 where: short stacking energy: -120.915 Base-Backbone interact. energy: 0.373 local terms energy: -114.654161 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -17.049 flat angles C4'-P-C4' energy: -22.005 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -32.658 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: 6 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -366.217297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.217297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.217297 (E_RNA) where: Base-Base interactions energy: -243.114 where: short stacking energy: -104.762 Base-Backbone interact. energy: 1.008 local terms energy: -124.111550 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -27.193 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -35.353 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: 4, replica: 5 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -357.067561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.067561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.067561 (E_RNA) where: Base-Base interactions energy: -253.470 where: short stacking energy: -105.420 Base-Backbone interact. energy: 3.675 local terms energy: -107.272391 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -24.283 flat angles P-C4'-P energy: -13.433 tors. eta vs tors. theta energy: -24.010 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: 9 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -365.300349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.300349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.300349 (E_RNA) where: Base-Base interactions energy: -249.202 where: short stacking energy: -111.593 Base-Backbone interact. energy: -0.634 local terms energy: -115.464251 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -15.694 flat angles C4'-P-C4' energy: -24.352 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -38.019 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: 6, replica: 3 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -359.887651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.887651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.887651 (E_RNA) where: Base-Base interactions energy: -251.243 where: short stacking energy: -117.477 Base-Backbone interact. energy: -0.062 local terms energy: -108.582209 where: bonds (distance) C4'-P energy: -17.838 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -23.496 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -28.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -243.032712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.032712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.032712 (E_RNA) where: Base-Base interactions energy: -157.996 where: short stacking energy: -63.964 Base-Backbone interact. energy: 0.527 local terms energy: -85.563515 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -21.336 flat angles P-C4'-P energy: -12.063 tors. eta vs tors. theta energy: -7.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -128.806611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.806611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.806611 (E_RNA) where: Base-Base interactions energy: -63.277 where: short stacking energy: -52.047 Base-Backbone interact. energy: 2.323 local terms energy: -67.852793 where: bonds (distance) C4'-P energy: -17.160 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -18.200 flat angles P-C4'-P energy: -11.060 tors. eta vs tors. theta energy: -0.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -173.828518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.828518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.828518 (E_RNA) where: Base-Base interactions energy: -97.413 where: short stacking energy: -47.947 Base-Backbone interact. energy: -0.245 local terms energy: -76.170669 where: bonds (distance) C4'-P energy: -16.397 bonds (distance) P-C4' energy: -17.698 flat angles C4'-P-C4' energy: -21.753 flat angles P-C4'-P energy: -15.781 tors. eta vs tors. theta energy: -4.542 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: 10, replica: 2 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -105.067809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.067809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.067809 (E_RNA) where: Base-Base interactions energy: -42.106 where: short stacking energy: -28.324 Base-Backbone interact. energy: 2.438 local terms energy: -65.399699 where: bonds (distance) C4'-P energy: -16.140 bonds (distance) P-C4' energy: -20.695 flat angles C4'-P-C4' energy: -14.256 flat angles P-C4'-P energy: -13.636 tors. eta vs tors. theta energy: -0.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -398.544459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.544459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.544459 (E_RNA) where: Base-Base interactions energy: -267.849 where: short stacking energy: -113.024 Base-Backbone interact. energy: -0.290 local terms energy: -130.405475 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -25.707 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -35.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -380.451587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.451587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.451587 (E_RNA) where: Base-Base interactions energy: -260.213 where: short stacking energy: -123.011 Base-Backbone interact. energy: -0.008 local terms energy: -120.229798 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -25.051 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -37.109 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: 3, replica: 5 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -352.427767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.427767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.427767 (E_RNA) where: Base-Base interactions energy: -237.298 where: short stacking energy: -98.649 Base-Backbone interact. energy: -0.988 local terms energy: -114.141975 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -13.540 tors. eta vs tors. theta energy: -26.198 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: 4, replica: 6 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -376.068813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.068813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.068813 (E_RNA) where: Base-Base interactions energy: -259.056 where: short stacking energy: -119.189 Base-Backbone interact. energy: -2.104 local terms energy: -114.909049 where: bonds (distance) C4'-P energy: -15.375 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -35.410 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: 3 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -356.645974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.645974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.645974 (E_RNA) where: Base-Base interactions energy: -233.462 where: short stacking energy: -101.433 Base-Backbone interact. energy: -0.002 local terms energy: -123.182359 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -22.963 flat angles C4'-P-C4' energy: -24.919 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -33.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -317.776405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.776405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.776405 (E_RNA) where: Base-Base interactions energy: -205.695 where: short stacking energy: -98.386 Base-Backbone interact. energy: -0.065 local terms energy: -112.016846 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -20.289 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -25.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -231.908570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.908570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.908570 (E_RNA) where: Base-Base interactions energy: -145.660 where: short stacking energy: -66.807 Base-Backbone interact. energy: -0.657 local terms energy: -85.591632 where: bonds (distance) C4'-P energy: -14.936 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -20.134 flat angles P-C4'-P energy: -8.513 tors. eta vs tors. theta energy: -14.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -129.162005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.162005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.162005 (E_RNA) where: Base-Base interactions energy: -49.979 where: short stacking energy: -38.306 Base-Backbone interact. energy: -0.668 local terms energy: -78.514686 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -21.515 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: -0.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -110.768645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.768645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.768645 (E_RNA) where: Base-Base interactions energy: -45.747 where: short stacking energy: -33.738 Base-Backbone interact. energy: -0.912 local terms energy: -64.109091 where: bonds (distance) C4'-P energy: -19.496 bonds (distance) P-C4' energy: -16.472 flat angles C4'-P-C4' energy: -18.528 flat angles P-C4'-P energy: -12.099 tors. eta vs tors. theta energy: 2.486 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: 10, replica: 4 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -193.729139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.729139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.729139 (E_RNA) where: Base-Base interactions energy: -112.906 where: short stacking energy: -57.272 Base-Backbone interact. energy: -0.461 local terms energy: -80.362088 where: bonds (distance) C4'-P energy: -15.130 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -20.946 flat angles P-C4'-P energy: -11.649 tors. eta vs tors. theta energy: -7.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -381.793622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.793622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.793622 (E_RNA) where: Base-Base interactions energy: -258.131 where: short stacking energy: -116.647 Base-Backbone interact. energy: -0.058 local terms energy: -123.604407 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -31.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -387.555649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.555649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.555649 (E_RNA) where: Base-Base interactions energy: -269.442 where: short stacking energy: -120.803 Base-Backbone interact. energy: -0.807 local terms energy: -117.307338 where: bonds (distance) C4'-P energy: -16.724 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -25.224 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: -38.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -360.228810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.228810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.228810 (E_RNA) where: Base-Base interactions energy: -249.055 where: short stacking energy: -98.829 Base-Backbone interact. energy: -0.818 local terms energy: -110.355594 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -23.016 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -29.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -364.004958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.004958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.004958 (E_RNA) where: Base-Base interactions energy: -257.003 where: short stacking energy: -119.366 Base-Backbone interact. energy: -0.067 local terms energy: -106.935328 where: bonds (distance) C4'-P energy: -17.642 bonds (distance) P-C4' energy: -18.554 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -12.816 tors. eta vs tors. theta energy: -31.256 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: 6 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -359.233007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.233007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.233007 (E_RNA) where: Base-Base interactions energy: -245.988 where: short stacking energy: -116.375 Base-Backbone interact. energy: -0.002 local terms energy: -113.242517 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -23.564 flat angles P-C4'-P energy: -16.312 tors. eta vs tors. theta energy: -33.089 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: 1 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -261.389939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.389939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.389939 (E_RNA) where: Base-Base interactions energy: -171.109 where: short stacking energy: -76.836 Base-Backbone interact. energy: -0.056 local terms energy: -90.224274 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -26.028 flat angles P-C4'-P energy: -7.333 tors. eta vs tors. theta energy: -14.343 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: 9 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -308.444387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.444387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.444387 (E_RNA) where: Base-Base interactions energy: -210.342 where: short stacking energy: -90.723 Base-Backbone interact. energy: -0.177 local terms energy: -97.925689 where: bonds (distance) C4'-P energy: -16.389 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -24.169 flat angles P-C4'-P energy: -10.452 tors. eta vs tors. theta energy: -23.206 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: 8, replica: 2 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -120.367209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.367209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.367209 (E_RNA) where: Base-Base interactions energy: -44.200 where: short stacking energy: -41.088 Base-Backbone interact. energy: 0.407 local terms energy: -76.574307 where: bonds (distance) C4'-P energy: -16.899 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -16.181 flat angles P-C4'-P energy: -13.655 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: 9, replica: 8 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -117.310015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.310015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.310015 (E_RNA) where: Base-Base interactions energy: -39.525 where: short stacking energy: -36.923 Base-Backbone interact. energy: -0.724 local terms energy: -77.061016 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -20.919 flat angles C4'-P-C4' energy: -20.568 flat angles P-C4'-P energy: -7.160 tors. eta vs tors. theta energy: -8.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -113.246250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.246250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.246250 (E_RNA) where: Base-Base interactions energy: -44.280 where: short stacking energy: -37.029 Base-Backbone interact. energy: -0.297 local terms energy: -68.669272 where: bonds (distance) C4'-P energy: -14.114 bonds (distance) P-C4' energy: -22.677 flat angles C4'-P-C4' energy: -17.828 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: -0.088 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) out arg RESULTS//1/aptamer-62723400_01 DONE DONE